diamino(2,4,6-13C3)-1,3,5-triazin-2-ol

• ChemBase ID: 135764
• Molecular Formular: C3H5N5O
• Molecular Mass: 130.08266451
• Monoisotopic Mass: 130.05947432
• SMILES: [13c]1(n[13c](n[13c](n1)O)N)N
• Canonical SMILES: N[13c]1n[13c](N)n[13c](n1)O
• InChI: InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: MASBWURJQFFLOO-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diamino(2,4,6-^1^3C₃)-1,3,5-triazin-2-ol
• IUPAC Traditional name: diamino(2,4,6-^1^3C₃)-1,3,5-triazin-2-ol
• Synonyms: 4,6-Diamino-2-hydroxy-1,3,5-triazine-13C3; Ammeline-13C3; 4,6-二氨基-2-羟基-1,3,5-三嗪-13C3; 三聚氰胺二酰胺-13C3

Database IDs

• CAS Number: 1173018-57-9
• MDL Number: MFCD12546079
• PubChem SID: 162230037
• PubChem CID: 46780372

CALCULATED PROPERTIES

• Acid pKa: 14.429901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.07212503
• LogD (pH = 7.4): -0.06936252
• Log P: -0.069327146
• Molar Refractivity: 33.7413 cm^3
• Polarizability: 10.710262 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 130.05 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H5N5O

DETAILS

Sigma Aldrich - 709263

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.