1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate hydrochloride

• ChemBase ID: 105626
• Molecular Formular: C13H19Cl2NO2
• Molecular Mass: 292.20146
• Monoisotopic Mass: 291.07928421
• SMILES: Cl.CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(C(=O)OC(Cc1ccc(cc1)Cl)(C)C)N.Cl
• InChI: InChI=1S/C13H18ClNO2.ClH/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10;/h4-7,9H,8,15H2,1-3H3;1H
• InChIKey: OPAKSOWFKIUFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methylpropan-2-yl 2-aminopropanoate hydrochloride
• IUPAC Traditional name: alaproclate hydrochloride
• Synonyms: DL-Alanine 2-(4-chlorophenyl)-1,1-dimethylethyl ester hydrochloride; Alaproclate hydrochloride; DL-Alanine 2-(4-chlorophenyl)-1,1-dimethylethyl ester; ALAPROCLATE HYDROCHLORIDE

Database IDs

• CAS Number: 60719-83-7
• MDL Number: MFCD00153761
• PubChem SID: 24278076; 162093814
• PubChem CID: 11957454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0634214
• LogD (pH = 7.4): 2.6103787
• Log P: 2.8815134
• Molar Refractivity: 68.4958 cm^3
• Polarizability: 27.372486 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white crystalline

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AY4397300
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

DETAILS

MP Biomedicals - 02193576

Hydrochloride
Powerful, selective serotonin uptake inhibitor.

Sigma Aldrich - A164

Biochem/physiol Actions
Potent and selective serotonin uptake inhibitor.