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

• ChemBase ID: 180269
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(Cc1ccc(cc1)CN)O
• Canonical SMILES: NCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: HAAUVXXFRQXTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1200-05-1
• PubChem SID: 164236179
• PubChem CID: 1514144

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: 98%