4,6-dimethoxy(1,3-15N2)pyrimidin-2-(15N)amine

• ChemBase ID: 136271
• Molecular Formular: C6H9N3O2
• Molecular Mass: 158.13478669
• Monoisotopic Mass: 158.06058122
• SMILES: COc1cc([15n]c([15n]1)[15NH2])OC
• Canonical SMILES: COc1cc(OC)[15n]c([15n]1)[15NH2]
• InChI: InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)/i7+1,8+1,9+1
• InChIKey: LVFRCHIUUKWBLR-ULEDQSHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy(1,3-^1^5N₂)pyrimidin-2-(^1^5N)amine
• IUPAC Traditional name: 4,6-dimethoxy(1,3-^1^5N₂)pyrimidin-2-(^1^5N)amine
• Synonyms: 2-Amino-15N-4,6-dimethoxypyrimidine-15N2; 2-氨基-15N-4,6-二甲氧基嘧啶-15N2

Database IDs

• CAS Number: 1173022-18-8
• MDL Number: MFCD08702817
• PubChem SID: 162230542
• PubChem CID: 71309698

CALCULATED PROPERTIES

• Acid pKa: 15.727736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71102506
• LogD (pH = 7.4): 0.7723264
• Log P: 0.773168
• Molar Refractivity: 40.9221 cm^3
• Polarizability: 14.78986 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.)
• Mass Shift: M+3

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 15N
• Mol. Weight: mol wt 158.11 by atom % calculation
• Empirical Formula (Hill Notation): C6H915N3O2

DETAILS

Sigma Aldrich - 597104

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.