quinazolin-4-amine

• ChemBase ID: 34384
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c12c(ncnc1cccc2)N
• Canonical SMILES: Nc1ncnc2c1cccc2
• InChI: InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
• InChIKey: DRYRBWIFRVMRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazolin-4-amine
• IUPAC Traditional name: 4-quinazolinamine
• Synonyms: 4-Quinazolinamine; 4-Quinazolinamine; quinazolin-4-amine; Quinazolin-4-ylamine

Database IDs

• CAS Number: 15018-66-3
• MDL Number: MFCD00092016
• PubChem SID: 160997691
• PubChem CID: 84759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0758512
• LogD (pH = 7.4): 1.1889368
• Log P: 1.1905941
• Molar Refractivity: 43.8144 cm^3
• Polarizability: 17.215342 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C; 274 - 276 °C
• Hydrophobicity(logP): 1.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H7N3

DETAILS

Sigma Aldrich - CBR00181

Other Notes
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Legal Information
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