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

• ChemBase ID: 288596
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: N[C@H](c1ccccc1Cl)CC.Cl
• Canonical SMILES: CC[C@@H](c1ccccc1Cl)N.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-2-9(11)7-5-3-4-6-8(7)10;/h3-6,9H,2,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: SXSXIQCQWGYRDC-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-chlorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2-chlorophenyl)propan-1-amine hydrochloride
• Synonyms: (1S)-1-(2-Chlorophenyl)propylamine hydrochloride

Database IDs

• CAS Number: 873893-94-8
• PubChem SID: 180674127
• PubChem CID: 11521295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.345875
• LogD (pH = 7.4): 0.5922539
• Log P: 2.6421564
• Molar Refractivity: 48.279 cm^3
• Polarizability: 19.243858 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%