3-amino-4-[(pyridin-3-ylmethyl)amino]benzoic acid

• ChemBase ID: 12786
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1c(c(cc(c1)C(=O)O)N)NCc1cccnc1
• Canonical SMILES: Nc1cc(ccc1NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
• InChIKey: MHWWFBSFFVDUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 3-Amino-4-[(pyridin-3-ylmethyl)-amino]-benzoic acid; 3-amino-4-[(pyridin-3-ylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 436088-89-0
• MDL Number: MFCD03274476
• PubChem SID: 160976093
• PubChem CID: 808765

CALCULATED PROPERTIES

• Acid pKa: 5.5096874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35958397
• LogD (pH = 7.4): -1.2013259
• Log P: 0.44386348
• Molar Refractivity: 70.6641 cm^3
• Polarizability: 25.472357 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