2-(chloromethyl)-5,7-dimethylimidazo[1,2-a]pyrimidine hydrochloride

• ChemBase ID: 244549
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c12n(c(cc(n2)C)C)cc(n1)CCl.Cl
• Canonical SMILES: ClCc1cn2c(n1)nc(cc2C)C.Cl
• InChI: InChI=1S/C9H10ClN3.ClH/c1-6-3-7(2)13-5-8(4-10)12-9(13)11-6;/h3,5H,4H2,1-2H3;1H
• InChIKey: VRNFOXMMQPMDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,7-dimethylimidazo[1,2-a]pyrimidine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5,7-dimethylimidazo[1,2-a]pyrimidine hydrochloride
• Synonyms: 2-(chloromethyl)-5,7-dimethylimidazo[1,2-a]pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD07996200
• PubChem SID: 164300459
• PubChem CID: 16248957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8053163
• LogD (pH = 7.4): 0.8069199
• Log P: 0.8069404
• Molar Refractivity: 53.8755 cm^3
• Polarizability: 19.61238 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%
• Salt Data: HCl