3-amino-3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 35132
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(C(=O)O)C(c1ccc(cc1)Cl)N
• Canonical SMILES: NC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: BXGDBHAMTMMNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-chlorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-chlorophenyl)propionic acid; 3-Amino-3-(4-chlorophenyl)propionic acid; 3-Amino-3-(4-chlorophenyl)propanoic acid; 1-(1-Amino-2-carboxyethyl)-4-chlorobenzene; 3-Amino-3-(4-chloro-phenyl)propionic acid; 3-氨基-3-(4-氯苯基)-丙酸; 3-氨基-3-(4-氯苯基)丙酸

Database IDs

• CAS Number: 19947-39-8
• EC Number: 000-000-0
• MDL Number: MFCD00126370
• Beilstein Number: 2365902
• PubChem SID: 160998439; 24880676
• PubChem CID: 344176

CALCULATED PROPERTIES

• Acid pKa: 3.4235363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7877234
• LogD (pH = 7.4): -0.7863742
• Log P: -0.7854437
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.779696 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C dec.; 223 °C (dec.)(lit.); 223(dec.)°C; 225 - 227 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: ClC6H4CH(NH2)CH2CO2H

DETAILS

Sigma Aldrich - 573353

Packaging
1 g in glass bottle