7-bromoquinazoline-2,4-diamine

• ChemBase ID: 67052
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1c(nc(c2ccc(cc12)Br)N)N
• Canonical SMILES: Brc1ccc2c(c1)nc(nc2N)N
• InChI: InChI=1S/C8H7BrN4/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H,(H4,10,11,12,13)
• InChIKey: YPWBLOIRVSSESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinazoline-2,4-diamine
• IUPAC Traditional name: 7-bromoquinazoline-2,4-diamine
• Synonyms: 7-Bromo-2,4-diaminoquinazoline

Database IDs

• CAS Number: 137553-43-6
• MDL Number: MFCD08706214
• PubChem SID: 162032788
• PubChem CID: 456247

CALCULATED PROPERTIES

• Acid pKa: 16.978523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.954713
• LogD (pH = 7.4): 1.773957
• Log P: 1.8092068
• Molar Refractivity: 56.0836 cm^3
• Polarizability: 21.081163 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%