methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate

C9H12ClN3O4 — CID 171895389

IUPACmethyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)nnc1N
InChIInChI=1S/C9H12ClN3O4/c1-17-7(15)3-5(14)8(16)4-2-6(10)12-13-9(4)11/h2,5,8,14,16H,3H2,1H3,(H2,11,13)
InChIKeyMSMCXMRRLUKGTF-UHFFFAOYSA-N
MW261.66 g/mol
LogP-0.33
Rot. Bonds4

About methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate

methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate (PubChem CID 171895389) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.66 g/mol. Its IUPAC name is methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
PubChem CID171895389
Molecular FormulaC9H12ClN3O4
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Namemethyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)nnc1N
InChIInChI=1S/C9H12ClN3O4/c1-17-7(15)3-5(14)8(16)4-2-6(10)12-13-9(4)11/h2,5,8,14,16H,3H2,1H3,(H2,11,13)
InChIKeyMSMCXMRRLUKGTF-UHFFFAOYSA-N
XLogP-0.33
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate
CID 171896642
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate (CID 171895389) is methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(Cl)nnc1N.
What is the InChIKey of methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate?
The InChIKey is MSMCXMRRLUKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c1-17-7(15)3-5(14)8(16)4-2-6(10)12-13-9(4)11/h2,5,8,14,16H,3H2,1H3,(H2,11,13).
What are the key properties of methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate?
methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate has a molecular weight of 261.66 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).