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

• ChemBase ID: 102365
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: NC(Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: NIGWMJHCCYYCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: fenclonine
• Synonyms: 4-Chloro-DL-phenylalanine; p-CHLORO-DL-PHENYLALANINE; 2-Amino-3-(4-chlorophenyl)propanoic acid; PCP; PCPA; 4-Chloro-DL-phenylalanine; DL-p-CHLOROPHENYLALANINE; DL-4-氯苯基丙氨酸

Database IDs

• CAS Number: 7424-00-2
• EC Number: 231-051-9
• MDL Number: MFCD00002601
• Beilstein Number: 2805758
• PubChem SID: 24847976; 162088435; 24278081
• PubChem CID: 4652

CALCULATED PROPERTIES

• Acid pKa: 1.8527507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808601
• LogD (pH = 7.4): -0.58447915
• Log P: -0.580907
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.781939 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >240 °C (dec.)(lit.); ca 265°C dec.

Safety Information

• Storage Condition: 0°C
• RTECS: AY4390010
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: room temp

Pharmacology Properties

• Gene Information: human ... TPH1(7166), TPH2(121278)

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: ClC6H4CH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 02101365

Crystalline

MP Biomedicals - 05205234

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C6506

Biochem/physiol Actions
Tryptophan hydroxylase inhibitor.
包装
5, 25 g in poly bottle

Sigma Aldrich - 130710

Biochem/physiol Actions
Tryptophan hydroxylase inhibitor.
Packaging
5 g in glass bottle