4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine

• ChemBase ID: 61450
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n1c2c(c(nc1N)Cl)cc[nH]2
• Canonical SMILES: Nc1nc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
• InChIKey: VIVLSUIQHWGALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• Synonyms: 6-Chloro-7-deazaguanine; 4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine; 4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine; 2-Amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 84955-31-7
• MDL Number: MFCD07369229
• PubChem SID: 162027191
• PubChem CID: 5324413

CALCULATED PROPERTIES

• Acid pKa: 13.143116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1890012
• LogD (pH = 7.4): 1.1900276
• Log P: 1.1900414
• Molar Refractivity: 44.2739 cm^3
• Polarizability: 16.196732 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol; Toluene
• Apperance: White Crystalline Solid
• Melting Point: 215-217°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%