3-amino-3-(3-chlorophenyl)propanoic acid

• ChemBase ID: 35915
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(C(=O)O)C(c1cc(Cl)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: LIDRHPCWOYOBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-chlorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-chlorophenyl)propanoic acid; 3-Amino-3-(3-chlorophenyl)propionic acid; 3-氨基-3-(3-氯苯基)丙酸

Database IDs

• CAS Number: 68208-21-9
• EC Number: 000-000-0
• MDL Number: MFCD00463160
• Beilstein Number: 2938807
• PubChem SID: 160999222
• PubChem CID: 2764178

CALCULATED PROPERTIES

• Acid pKa: 3.4235544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7877162
• LogD (pH = 7.4): -0.7866117
• Log P: -0.78553224
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.780325 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 227 - 229°C; ca 217°C dec.
• Hydrophobicity(logP): -0.942

Safety Information

• Storage Warning: IRRITANT
• Safety Statements: 24/25
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 98%