3-amino-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 35190
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(C(c1c(Cl)cccc1)N)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: NXXFYRJVRISCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-chlorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-chlorophenyl)propionic acid; 3-Amino-3-(2-chlorophenyl)propanoic acid; 3-AMINO-3-(2-CHLORO-PHENYL)-PROPIONIC ACID; 3-氨基-3-(2-氯苯基)-丙酸; 3-氨基-3-(2-氯苯基)丙酸

Database IDs

• CAS Number: 68208-20-8
• EC Number: 000-000-0
• MDL Number: MFCD01871299
• Beilstein Number: 2938797
• PubChem SID: 24880677; 160998497
• PubChem CID: 239929

CALCULATED PROPERTIES

• Acid pKa: 3.4232302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78768903
• LogD (pH = 7.4): -0.7874173
• Log P: -0.78571045
• Molar Refractivity: 49.7904 cm^3
• Polarizability: 19.784504 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229 °C; 228 °C (dec.)(lit.); ca 223°C dec.

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• Safety Statements: 24/25
• 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 - 573361

Packaging
1 g in glass bottle