3-(3-aminophenyl)propanoic acid

• ChemBase ID: 8920
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cc(cc(c1)N)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)N
• InChI: InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
• InChIKey: SBHFVSXLYOBZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)propanoic acid
• IUPAC Traditional name: 3-(3-aminophenyl)propanoic acid
• Synonyms: 3-(3-Aminophenyl)propionic acid; 3-(3-Aminophenyl)propionic acid; 3-(2-Carboxyethyl)aniline; 3-(3-Aminophenyl)propanoic acid; 3-(3-氨基苯基)丙酸

Database IDs

• CAS Number: 1664-54-6
• EC Number: 000-000-0
• MDL Number: MFCD00153889
• Beilstein Number: 2804090
• PubChem SID: 160972227
• PubChem CID: 2735406

CALCULATED PROPERTIES

• Acid pKa: 3.6054835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28189334
• LogD (pH = 7.4): -1.2935321
• Log P: 0.46270296
• Molar Refractivity: 46.667 cm^3
• Polarizability: 17.506165 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C; 99-101°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%