5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid

C10H13ClN2O4 — CID 171881681

IUPAC5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
SMILESNCCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H13ClN2O4/c11-9-6(10(16)17)3-5(4-13-9)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2,(H,16,17)
InChIKeyDZJBNQHTOWFCFW-UHFFFAOYSA-N
MW260.68 g/mol
LogP0.18
Rot. Bonds5

About 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid

5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid (PubChem CID 171881681) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
PubChem CID171881681
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
SMILESNCCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H13ClN2O4/c11-9-6(10(16)17)3-5(4-13-9)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2,(H,16,17)
InChIKeyDZJBNQHTOWFCFW-UHFFFAOYSA-N
XLogP0.18
TPSA116.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
4-amino-1-(5-amino-6-methyl-3-pyridinyl)butane-1,2-diol
CID 171880918
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
2-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901339

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid (CID 171881681) is 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid is NCCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid?
The InChIKey is DZJBNQHTOWFCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c11-9-6(10(16)17)3-5(4-13-9)8(15)7(14)1-2-12/h3-4,7-8,14-15H,1-2,12H2,(H,16,17).
What are the key properties of 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid?
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid has a molecular weight of 260.68 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 171881681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).