7-bromopyrido[3,2-d]pyrimidin-4-amine

• ChemBase ID: 54576
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1(cnc2c(c1)ncnc2N)Br
• Canonical SMILES: Brc1cnc2c(c1)ncnc2N
• InChI: InChI=1S/C7H5BrN4/c8-4-1-5-6(10-2-4)7(9)12-3-11-5/h1-3H,(H2,9,11,12)
• InChIKey: DHGMEPSZSWBNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrido[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-bromopyrido[3,2-d]pyrimidin-4-amine
• Synonyms: 7-Bromopyrido[3,2-d]pyrimidin-4-amine; 7-Bromopyrido[3,2-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD18803490
• PubChem SID: 162059339
• PubChem CID: 50989702

CALCULATED PROPERTIES

• Acid pKa: 17.9692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0623899
• LogD (pH = 7.4): 1.1266388
• Log P: 1.1275246
• Molar Refractivity: 48.9083 cm^3
• Polarizability: 19.103046 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H5BrN4

DETAILS

Sigma Aldrich - ADE000063

Other Notes
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Legal Information
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