9H-purin-6-amine

• ChemBase ID: 131086
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c1[nH]c2c(n1)c(ncn2)N
• Canonical SMILES: Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
• InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purin-6-amine
• IUPAC Traditional name: adenine
• Synonyms: Adenine-2,8-3H

Database IDs

• CAS Number: 72093-28-8
• MDL Number: MFCD00210718
• PubChem SID: 162225364
• PubChem CID: 71308387

CALCULATED PROPERTIES

• Acid pKa: 9.903183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70830727
• LogD (pH = 7.4): -0.53768605
• Log P: -0.5310127
• Molar Refractivity: 36.5993 cm^3
• Polarizability: 13.358205 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -
• Hazard Class: 7
• Safety Statements: 18
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 5-15 Ci/mmol

DETAILS

Sigma Aldrich - A1211

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol