(1,3-15N2)-9H-purin-6-amine

• ChemBase ID: 135984
• Molecular Formular: C5H5N5
• Molecular Mass: 137.1135178
• Monoisotopic Mass: 137.04856497
• SMILES: c1[nH]c2c(n1)c([15n]c[15n]2)N
• Canonical SMILES: Nc1[15n]c[15n]c2c1nc[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)/i8+1,10+1
• InChIKey: GFFGJBXGBJISGV-GAWGKFCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-^1^5N₂)-9H-purin-6-amine
• IUPAC Traditional name: (1,3-^1^5N₂)-9H-purin-6-amine
• Synonyms: 6-Aminopurine-15N2; Vitamin B4; Adenine-1,3-15N2; 6-氨基嘌呤-15N2; 维生素 B4; 腺嘌呤-1,3-15N2

Database IDs

• CAS Number: 97908-71-9
• MDL Number: MFCD00213651
• PubChem SID: 162230255
• PubChem CID: 66995532

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

• Melting Point: 360-365 °C (subl.)(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 137.08 by atom % calculation
• Empirical Formula (Hill Notation): C5H515N2N3

DETAILS

Sigma Aldrich - 644331

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.