4-[(methylamino)methyl]benzoic acid hydrochloride

• ChemBase ID: 273987
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(c1ccc(cc1)CNC)O.Cl
• Canonical SMILES: CNCc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-10-6-7-2-4-8(5-3-7)9(11)12;/h2-5,10H,6H2,1H3,(H,11,12);1H
• InChIKey: PUCDEISRIQQPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(methylamino)methyl]benzoic acid hydrochloride
• Synonyms: 4-[(methylamino)methyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD08707970
• PubChem SID: 164329897
• PubChem CID: 13922255

CALCULATED PROPERTIES

• Acid pKa: 3.7679749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2886447
• LogD (pH = 7.4): -1.2841263
• Log P: -1.2830291
• Molar Refractivity: 46.5622 cm^3
• Polarizability: 17.855227 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -1.017

Product Information

• Purity: 95%