4-methyl-5-nitrobenzene-1,3-di(15N)amine

• ChemBase ID: 135948
• Molecular Formular: C7H9N3O2
• Molecular Mass: 169.1520778
• Monoisotopic Mass: 169.06354633
• SMILES: Cc1c(cc(cc1[N+](=O)[O-])[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1cc([15NH2])c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3/i8+1,9+1
• InChIKey: DFZSBQYOXAUYCB-IOOOXAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitrobenzene-1,3-di(^1^5N)amine
• IUPAC Traditional name: 4-methyl-5-nitrobenzene-1,3-di(^1^5N)amine
• Synonyms: 2,4-Diamino-15N2-6-nitrotoluene; 2,4-二氨基-15N2-6-硝基甲苯

Database IDs

• MDL Number: MFCD08702873
• PubChem SID: 162230219
• PubChem CID: 66995260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7649474
• LogD (pH = 7.4): 0.7687508
• Log P: 0.7687995
• Molar Refractivity: 47.8247 cm^3
• Polarizability: 16.28095 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: 22-36/37/38
• Safety Statements: 26

Product Information

• Concentration: 30% in H2O
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 169.15 by atom % calculation
• Empirical Formula (Hill Notation): C7H915N2NO2

DETAILS

Sigma Aldrich - 609617

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.