5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C18H22BClN2O4 — CID 174049296

IUPAC5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc(Cl)cn1
InChIInChI=1S/C13H17BO4.C5H5ClN2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;6-4-1-2-5(7)8-3-4/h5-8H,1-4H3,(H,15,16);1-3H,(H2,7,8)
InChIKeyAQVYYHBGXVZLJF-UHFFFAOYSA-N
MW376.65 g/mol
LogP3.00
Rot. Bonds2

About 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 174049296) has the molecular formula C18H22BClN2O4 and a molecular weight of 376.65 g/mol. Its IUPAC name is 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID174049296
Molecular FormulaC18H22BClN2O4
Molecular Weight376.65 g/mol
Exact Mass376.14
IUPAC Name5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc(Cl)cn1
InChIInChI=1S/C13H17BO4.C5H5ClN2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;6-4-1-2-5(7)8-3-4/h5-8H,1-4H3,(H,15,16);1-3H,(H2,7,8)
InChIKeyAQVYYHBGXVZLJF-UHFFFAOYSA-N
XLogP3.00
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
6-aminopyridine-3-carboxylic acid;ethane
CID 142242146
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 163635299
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 90399283
4-chlorobenzoic acid;fluoromethane
CID 174932068
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
methane;2-pyrrolidin-1-ylethanamine;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 159922697
1-[[3-amino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 148593036
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689

Frequently Asked Questions

What is the IUPAC name of 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 174049296) is 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc(Cl)cn1.
What is the InChIKey of 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is AQVYYHBGXVZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO4.C5H5ClN2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;6-4-1-2-5(7)8-3-4/h5-8H,1-4H3,(H,15,16);1-3H,(H2,7,8).
What are the key properties of 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 376.65 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 174049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).