4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 236376
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: n1c(c2c(nc1C)CCCC2)Cl
• Canonical SMILES: Cc1nc2CCCCc2c(n1)Cl
• InChI: InChI=1S/C9H11ClN2/c1-6-11-8-5-3-2-4-7(8)9(10)12-6/h2-5H2,1H3
• InChIKey: PVACCUIMOFKWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline

Database IDs

• CAS Number: 90561-38-9
• MDL Number: MFCD12755924
• PubChem SID: 164292286
• PubChem CID: 19744207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7109025
• LogD (pH = 7.4): 2.711611
• Log P: 2.71162
• Molar Refractivity: 50.2712 cm^3
• Polarizability: 18.730278 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%; 98%