6-chloroquinazolin-4-amine

• ChemBase ID: 66949
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1cnc(c2cc(ccc12)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)c(N)ncn2
• InChI: InChI=1S/C8H6ClN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12)
• InChIKey: KMYOLSIBCDCWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinazolin-4-amine
• IUPAC Traditional name: 6-chloroquinazolin-4-amine
• Synonyms: 6-Chloroquinazolin-4-amine

Database IDs

• CAS Number: 19808-35-6
• MDL Number: MFCD02676502
• PubChem SID: 162032685
• PubChem CID: 320247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7790799
• LogD (pH = 7.4): 1.7944393
• Log P: 1.7946388
• Molar Refractivity: 48.6192 cm^3
• Polarizability: 19.043686 Å^3
• Polar Surface Area: 51.8 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%