2-[(methylamino)methyl]benzoic acid

• ChemBase ID: 72049
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(CNC)cccc1)O
• Canonical SMILES: CNCc1ccccc1C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-10-6-7-4-2-3-5-8(7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: OEPGNWSDEDOQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]benzoic acid
• IUPAC Traditional name: 2-[(methylamino)methyl]benzoic acid
• Synonyms: 2-[(Methylamino)methyl]benzoic acid

Database IDs

• PubChem SID: 162103960
• PubChem CID: 12151929

CALCULATED PROPERTIES

• Acid pKa: 3.4271317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2852093
• LogD (pH = 7.4): -1.2841496
• Log P: -1.2830285
• Molar Refractivity: 46.5622 cm^3
• Polarizability: 17.855595 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT