1-(4-chlorophenyl)propan-2-amine hydrochloride

• ChemBase ID: 153468
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: CC(Cc1ccc(cc1)Cl)N.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: DZAANUYJOGCNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: para-chloroamphetamine hydrochloride
• Synonyms: 4-Chloro-α-methylphenethylamine hydrochloride; PCA; DL-p-Chloroamphetamine hydrochloride

Database IDs

• CAS Number: 3706-38-5
• MDL Number: MFCD00013014
• PubChem SID: 162247607; 24893180
• PubChem CID: 107161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61034775
• LogD (pH = 7.4): -0.058343485
• Log P: 2.4082952
• Molar Refractivity: 48.51 cm^3
• Polarizability: 19.161127 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: >20 mg/mL
• Apperance: white to off-white powder
• Melting Point: 168-170 °C(lit.)

Safety Information

• RTECS: SH1925000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: Home Office Schedule 1regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Purity: ≥94% (HPLC)
• Linear Formula: ClC6H4CH2CH(CH3)NH2·HCl

DETAILS

Sigma Aldrich - C9635

Biochem/physiol Actions
Neurotoxic on prolonged administration or at high dosage; substrate for the serotonin transporter that releases serotonin from axon terminals by a nonexocytotic mechanism and blocks the reuptake of serotonin; inhibits tryptophan hydroxylase.