6-chloro-N-cyclohexyl-2H-1,3-benzodioxol-5-amine hydrochloride

• ChemBase ID: 243952
• Molecular Formular: C13H17Cl2NO2
• Molecular Mass: 290.18558
• Monoisotopic Mass: 289.06363415
• SMILES: c1(cc2c(cc1Cl)OCO2)NC1CCCCC1.Cl
• Canonical SMILES: Clc1cc2OCOc2cc1NC1CCCCC1.Cl
• InChI: InChI=1S/C13H16ClNO2.ClH/c14-10-6-12-13(17-8-16-12)7-11(10)15-9-4-2-1-3-5-9;/h6-7,9,15H,1-5,8H2;1H
• InChIKey: SQDPMYFTFYMFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclohexyl-2H-1,3-benzodioxol-5-amine hydrochloride
• IUPAC Traditional name: 6-chloro-N-cyclohexyl-2H-1,3-benzodioxol-5-amine hydrochloride
• Synonyms: 6-chloro-N-cyclohexyl-2H-1,3-benzodioxol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD22628411
• PubChem SID: 164299862
• PubChem CID: 71757381

CALCULATED PROPERTIES

• Acid pKa: 19.47151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4394722
• LogD (pH = 7.4): 3.4721398
• Log P: 3.4725726
• Molar Refractivity: 67.8377 cm^3
• Polarizability: 26.137238 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.642

Product Information

• Purity: 95%