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

• ChemBase ID: 284020
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c12c(ncnc1CCCC2)Cl
• Canonical SMILES: Clc1ncnc2c1CCCC2
• InChI: InChI=1S/C8H9ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h5H,1-4H2
• InChIKey: AHCZEYDUHAFFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1125-62-8
• MDL Number: MFCD12755923
• PubChem SID: 180669551
• PubChem CID: 12582969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2000475
• LogD (pH = 7.4): 2.2001264
• Log P: 2.2001274
• Molar Refractivity: 45.6468 cm^3
• Polarizability: 16.970919 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%; 98%