quinazolin-2-amine

• ChemBase ID: 67080
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: n1c(ncc2ccccc12)N
• Canonical SMILES: Nc1ncc2c(n1)cccc2
• InChI: InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)
• InChIKey: CZAAKPFIWJXPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazolin-2-amine
• IUPAC Traditional name: quinazolin-2-amine
• Synonyms: 2-Aminoquinazoline; Quinazolin-2-amine

Database IDs

• CAS Number: 1687-51-0
• MDL Number: MFCD00956186
• PubChem SID: 162032816
• PubChem CID: 519332

CALCULATED PROPERTIES

• Acid pKa: 16.871756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2586461
• LogD (pH = 7.4): 1.2747136
• Log P: 1.2749226
• Molar Refractivity: 43.4469 cm^3
• Polarizability: 17.217072 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%