2,4-dichloro-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 69073
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: n1c(nc(c2CCCCc12)Cl)Cl
• Canonical SMILES: Clc1nc2CCCCc2c(n1)Cl
• InChI: InChI=1S/C8H8Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H2
• InChIKey: KBAXPKVNVXMVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 2,4-dichloro-5,6,7,8-tetrahydroquinazoline
• Synonyms: 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline

Database IDs

• CAS Number: 1127-85-1
• MDL Number: MFCD12400774
• PubChem SID: 162034802
• PubChem CID: 12602864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1086776
• LogD (pH = 7.4): 3.1086779
• Log P: 3.1086779
• Molar Refractivity: 51.1454 cm^3
• Polarizability: 19.021088 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%