7H-purine-6-carbonitrile

• ChemBase ID: 133970
• Molecular Formular: C6H3N5
• Molecular Mass: 145.12152
• Monoisotopic Mass: 145.03884512
• SMILES: c1[nH]c2c(ncnc2n1)C#N
• Canonical SMILES: N#Cc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
• InChIKey: NHYQQYMSESLQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purine-6-carbonitrile
• IUPAC Traditional name: 6-cyanopurine
• Synonyms: 6-Purinecarbonitrile; 6-Cyanopurine; 6-嘌呤腈; 6-氰嘌呤

Database IDs

• CAS Number: 2036-13-7
• EC Number: 218-005-3
• MDL Number: MFCD00005569
• PubChem SID: 24892779; 24888324; 162228247
• PubChem CID: 74858

CALCULATED PROPERTIES

• Acid pKa: 8.200273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09801787
• LogD (pH = 7.4): -0.15396161
• Log P: -0.09705529
• Molar Refractivity: 38.5552 cm^3
• Polarizability: 14.077101 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-189 °C(lit.)

Safety Information

• RTECS: UO7518000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~90%; 97%
• Empirical Formula (Hill Notation): C6H3N5

DETAILS

Sigma Aldrich - 852503

Packaging
100 mg in glass bottle