3-(chloromethyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine hydrochloride

• ChemBase ID: 273643
• Molecular Formular: C7H10Cl2N2S
• Molecular Mass: 225.1387
• Monoisotopic Mass: 223.99417469
• SMILES: c12=NCCCn1c(cs2)CCl.Cl
• Canonical SMILES: ClCc1csc2=NCCCn12.Cl
• InChI: InChI=1S/C7H9ClN2S.ClH/c8-4-6-5-11-7-9-2-1-3-10(6)7;/h5H,1-4H2;1H
• InChIKey: VOIJSEZFNHBAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine hydrochloride
• Synonyms: 3-(chloromethyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD18785528
• PubChem SID: 164329553
• PubChem CID: 53444474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19471407
• LogD (pH = 7.4): 0.88929516
• Log P: 0.9596791
• Molar Refractivity: 50.4902 cm^3
• Polarizability: 18.721704 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%