3-(4-aminophenyl)propanoic acid

• ChemBase ID: 2908
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)O)Cc1ccc(cc1)N
• Canonical SMILES: OC(=O)CCc1ccc(cc1)N
• InChI: InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
• InChIKey: WXOHKMNWMKZMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)propanoic acid
• IUPAC Traditional name: @4-aminohydrocinnamic acid; 4-aminohydrocinnamic acid
• Synonyms: 4-Aminohydrocinnamic Acid; 3-(4-Aminophenyl)propionic acid; 3-(4-aminophenyl)propanoic acid; 3-(4-Aminophenyl)propanoic acid; 3-(4-Aminophenyl)propionic acid; 4-氨基氢化肉桂酸; 3-(4-氨基苯基)丙酸

Database IDs

• CAS Number: 2393-17-1
• EC Number: 219-245-1
• MDL Number: MFCD00017118
• Beilstein Number: 2209840
• PubChem SID: 46508545; 24879859; 160966355
• PubChem CID: 75451

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6144888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26933768
• LogD (pH = 7.4): -1.2896683
• Log P: 0.44063354
• Molar Refractivity: 46.667 cm^3
• Polarizability: 17.50614 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -1.91
• Solubility (Water): 2.04e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 133-135°C; 133-137 °C(lit.); 135-137°C
• Partition Coefficient: 1.087

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: H2NC6H4CH2CH2CO2H

DETAILS

DrugBank - DB03210

Drug information: experimental

Sigma Aldrich - 560251

Packaging
1, 5 g in glass bottle