6-chloro-9H-purine

• ChemBase ID: 34736
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c12c([nH]cn1)ncnc2Cl
• Canonical SMILES: Clc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: ZKBQDFAWXLTYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9H-purine; 6-chloro-7H-purine
• IUPAC Traditional name: 6-chloro-9H-purine; 6-chloropurine
• Synonyms: 6-Chloro-9H-purine; 6-Chloro-9H-purine; 6-Chloropurine; 6-chloro-7H-purine; 6-Chloropurine; 6-氯嘌呤

Database IDs

• CAS Number: 87-42-3
• EC Number: 201-745-6
• MDL Number: MFCD00075825; MFCD00005570
• Beilstein Number: 5774
• Merck Index: 142161
• PubChem SID: 24855880; 24849911; 24873552; 160998043
• PubChem CID: 5359277

CALCULATED PROPERTIES

• Acid pKa: 8.531039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48442256
• LogD (pH = 7.4): 0.4574882
• Log P: 0.48522004
• Molar Refractivity: 39.0717 cm^3
• Polarizability: 14.213427 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to faint yellow crystalline; yellow; yellow-orange
• Melting Point: >300 °C (dec.)(lit.); >300°C dec.
• Hydrophobicity(logP): 0.506

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: UO7520000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); ≥99%; ≥99.0% (HPLC); 95%; 97%; 98%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H3ClN4

DETAILS

MP Biomedicals - 05205647

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161179

Packaging
5 g in glass bottle

Sigma Aldrich - 511617

Packaging
5 g in glass bottle

Sigma Aldrich - 26260

Quantity
λmax. 264 nm, mol. absorption 8700 (0.1 M HCl)