methoxy(15N2)methanimidamide hydrochloride

• ChemBase ID: 135110
• Molecular Formular: C2H7ClN2O
• Molecular Mass: 113.52225263
• Monoisotopic Mass: 113.02211516
• SMILES: CO[13C](=[15NH])[15NH2].Cl
• Canonical SMILES: CO[13C](=[15NH])[15NH2].Cl
• InChI: InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H/i2+1,3+1,4+1
• InChIKey: MUDVUWOLBJRUGF-ZNYUTZBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methoxy(^1^5N₂)methanimidamide hydrochloride
• IUPAC Traditional name: methoxy(^1^5N₂)methanimidamide hydrochloride
• Synonyms: O-Methylisourea-13C,15N2 hydrochloride; O-甲基异脲-13C,15N2 盐酸盐

Database IDs

• CAS Number: 1173020-26-2
• MDL Number: MFCD04118226
• PubChem SID: 162229385
• PubChem CID: 71309090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.777157
• LogD (pH = 7.4): -2.2703793
• Log P: -0.3742357
• Molar Refractivity: 28.9525 cm^3
• Polarizability: 7.0190883 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-132 °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

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 113.48 by atom % calculation
• Linear Formula: CH3O13C(=15NH)15NH2·HCl

DETAILS

Sigma Aldrich - 608467

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.