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6313-55-9 molecular structure
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2-amino-6-chloropyridine-4-carboxylic acid

ChemBase ID: 54681
Molecular Formular: C6H5ClN2O2
Molecular Mass: 172.5691
Monoisotopic Mass: 172.00395509
SMILES and InChIs

SMILES:
c1(cc(cc(n1)Cl)C(=O)O)N
Canonical SMILES:
Nc1nc(Cl)cc(c1)C(=O)O
InChI:
InChI=1S/C6H5ClN2O2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H2,8,9)(H,10,11)
InChIKey:
XELVYABXHBMJRZ-UHFFFAOYSA-N

Cite this record

CBID:54681 http://www.chembase.cn/molecule-54681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-chloropyridine-4-carboxylic acid
IUPAC Traditional name
2-amino-6-chloropyridine-4-carboxylic acid
Synonyms
2-Amino-6-chloropyridine-4-carboxylic acid
2-Amino-4-carboxy-6-chloropyridine
2-Amino-6-chloroisonicotinic acid
2-Amino-6-chloropyridine-4-carboxylic acid
CAS Number
6313-55-9
MDL Number
MFCD11036352
PubChem SID
162059444
PubChem CID
236986

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.323241  H Acceptors
H Donor LogD (pH = 5.5) -0.20011646 
LogD (pH = 7.4) -1.9431925  Log P 1.0029098 
Molar Refractivity 42.0373 cm3 Polarizability 14.979799 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289 - 291°C expand Show data source
Hydrophobicity(logP)
1.277 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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