1-(adamantan-1-yl)-2-(chloromethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 258715
• Molecular Formular: C18H22Cl2N2
• Molecular Mass: 337.28668
• Monoisotopic Mass: 336.11600407
• SMILES: n1(c(nc2c1cccc2)CCl)C12CC3CC(C2)CC(C1)C3.Cl
• Canonical SMILES: ClCc1nc2c(n1C13CC4CC(C3)CC(C1)C4)cccc2.Cl
• InChI: InChI=1S/C18H21ClN2.ClH/c19-11-17-20-15-3-1-2-4-16(15)21(17)18-8-12-5-13(9-18)7-14(6-12)10-18;/h1-4,12-14H,5-11H2;1H
• InChIKey: NGJLSPPIIKLWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-(chloromethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-(chloromethyl)-1,3-benzodiazole hydrochloride
• Synonyms: 1-(adamantan-1-yl)-2-(chloromethyl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD11835557
• PubChem SID: 164314625
• PubChem CID: 42957591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1565638
• LogD (pH = 7.4): 4.233906
• Log P: 4.234995
• Molar Refractivity: 84.6759 cm^3
• Polarizability: 34.460403 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 4.802

Product Information

• Purity: 95%