5-amino-2-[(pyridin-3-ylmethyl)amino]benzoic acid

• ChemBase ID: 11229
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(C(=O)O)c(NCc2cnccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
• InChIKey: QEGXPJYAQLFLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 5-amino-2-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 5-Amino-2-[(pyridin-3-ylmethyl)-amino]-benzoic acid

Database IDs

• CAS Number: 425662-35-7
• MDL Number: MFCD02637853
• PubChem SID: 160974536
• PubChem CID: 808768

CALCULATED PROPERTIES

• Acid pKa: 3.8647063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3983211
• LogD (pH = 7.4): -0.56750906
• Log P: 0.342044
• Molar Refractivity: 70.6641 cm^3
• Polarizability: 25.472761 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false