(2,4,6-13C3)-1,3,5-triazine-2,4,6-triamine

• ChemBase ID: 135752
• Molecular Formular: C3H6N6
• Molecular Mass: 129.09790451
• Monoisotopic Mass: 129.07545874
• SMILES: [13c]1(n[13c](n[13c](n1)N)N)N
• Canonical SMILES: N[13c]1n[13c](N)n[13c](n1)N
• InChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: JDSHMPZPIAZGSV-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triamine
• IUPAC Traditional name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triamine
• Synonyms: 1,3,5-Triazine-2,4,6-triamine-13C3; Melamine-13C3; 1,3,5-三嗪-2,4,6-三胺-13C3; 三聚氰胺-13C3

Database IDs

• CAS Number: 1173022-88-2
• MDL Number: MFCD12546054
• Beilstein Number: 11316300
• PubChem SID: 162230025
• PubChem CID: 71309406

CALCULATED PROPERTIES

• Acid pKa: 15.715591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.521429
• LogD (pH = 7.4): -1.7199275
• Log P: -0.59468776
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 11.179959 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Flash Point: 300 °C; 572 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95% (CP)
• Grade: VETRANAL™, analytical standard
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 129.07 by atom % calculation
• Empirical Formula (Hill Notation): 13C3H6N6

DETAILS

Sigma Aldrich - 707228

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.

Sigma Aldrich - 32666

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC