2-aminoquinazoline-6-carbonitrile

• ChemBase ID: 237153
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1c(ncc2c1ccc(C#N)c2)N
• Canonical SMILES: N#Cc1ccc2c(c1)cnc(n2)N
• InChI: InChI=1S/C9H6N4/c10-4-6-1-2-8-7(3-6)5-12-9(11)13-8/h1-3,5H,(H2,11,12,13)
• InChIKey: FWPZFWVGDNVXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoquinazoline-6-carbonitrile
• IUPAC Traditional name: 2-aminoquinazoline-6-carbonitrile
• Synonyms: 2-aminoquinazoline-6-carbonitrile

Database IDs

• MDL Number: MFCD11109840
• PubChem SID: 164293063
• PubChem CID: 21183908

CALCULATED PROPERTIES

• Acid pKa: 16.396786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1213856
• LogD (pH = 7.4): 1.1308961
• Log P: 1.1310188
• Molar Refractivity: 49.1685 cm^3
• Polarizability: 19.023594 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 - 346°C
• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%