4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

• ChemBase ID: 54918
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c1nc2c(c(n1)Cl)[nH]cc2C=O
• Canonical SMILES: Clc1ncnc2c1[nH]cc2C=O
• InChI: InChI=1S/C7H4ClN3O/c8-7-6-5(10-3-11-7)4(2-12)1-9-6/h1-3,9H
• InChIKey: RBECIRPDHXWKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
• IUPAC Traditional name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
• Synonyms: 4-Chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde

Database IDs

• MDL Number: MFCD19105252
• PubChem SID: 162059681
• PubChem CID: 56773431

CALCULATED PROPERTIES

• Acid pKa: 9.752869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0695148
• LogD (pH = 7.4): 1.0692015
• Log P: 1.071072
• Molar Refractivity: 45.8869 cm^3
• Polarizability: 17.633068 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%