2-[4-(aminomethyl)phenyl]acetic acid hydrochloride

• ChemBase ID: 180405
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(Cc1ccc(cc1)CN)O.Cl
• Canonical SMILES: NCc1ccc(cc1)CC(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-6-8-3-1-7(2-4-8)5-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: PJDXJVFXKIXEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: [4-(aminomethyl)phenyl]acetic acid hydrochloride
• Synonyms: 2-(4-(Aminomethyl)phenyl)acetic acid hydrochloride; 4-(Aminomethyl)phenylacetic acid hydrochloride

Database IDs

• CAS Number: 42383-05-1
• MDL Number: MFCD11858318
• PubChem SID: 164236315
• PubChem CID: 53407881

CALCULATED PROPERTIES

• Acid pKa: 4.2413735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5446866
• LogD (pH = 7.4): -1.5288906
• Log P: -1.5273082
• Molar Refractivity: 45.839 cm^3
• Polarizability: 17.881292 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%