2-chloroquinazolin-4-amine

• ChemBase ID: 240522
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1c(c2c(nc1Cl)cccc2)N
• Canonical SMILES: Clc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C8H6ClN3/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4H,(H2,10,11,12)
• InChIKey: YPNGRZOYTLZRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinazolin-4-amine
• IUPAC Traditional name: 2-chloroquinazolin-4-amine
• Synonyms: 2-chloroquinazolin-4-amine

Database IDs

• CAS Number: 59870-43-8
• MDL Number: MFCD08234547
• PubChem SID: 164296432
• PubChem CID: 252879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0988643
• LogD (pH = 7.4): 2.099141
• Log P: 2.0991445
• Molar Refractivity: 49.313 cm^3
• Polarizability: 19.174948 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%; 98%