2-(chloromethyl)-1H-perimidine hydrochloride

• ChemBase ID: 232097
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: n1c2c3c([nH]c1CCl)cccc3ccc2.Cl
• Canonical SMILES: ClCc1nc2cccc3c2c([nH]1)ccc3.Cl
• InChI: InChI=1S/C12H9ClN2.ClH/c13-7-11-14-9-5-1-3-8-4-2-6-10(15-11)12(8)9;/h1-6H,7H2,(H,14,15);1H
• InChIKey: VDPGJYUNPDJHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-perimidine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1H-perimidine hydrochloride
• Synonyms: 2-(chloromethyl)-1H-perimidine hydrochloride

Database IDs

• CAS Number: 125983-34-8
• MDL Number: MFCD07283840
• PubChem SID: 164288007
• PubChem CID: 16187205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6659498
• LogD (pH = 7.4): 2.8238366
• Log P: 2.8262894
• Molar Refractivity: 64.812 cm^3
• Polarizability: 24.45886 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.776

Product Information

• Purity: 95%
• Salt Data: HCl