(13C)guanidine hydrochloride

• ChemBase ID: 149196
• Molecular Formular: CH6ClN3
• Molecular Mass: 96.52409484
• Monoisotopic Mass: 96.02837973
• SMILES: [13C](=N)(N)N.Cl
• Canonical SMILES: N[13C](=N)N.Cl
• InChI: InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H/i1+1
• InChIKey: PJJJBBJSCAKJQF-YTBWXGASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)guanidine hydrochloride
• IUPAC Traditional name: (^1^3C)guanidine hydrochloride
• Synonyms: Guanidine-13C hydrochloride; 胍-13C 盐酸盐

Database IDs

• CAS Number: 286013-04-5
• MDL Number: MFCD01075485
• PubChem SID: 24872771; 162243364
• PubChem CID: 16213577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6522877
• LogD (pH = 7.4): -3.6514976
• Log P: -1.236839
• Molar Refractivity: 25.8588 cm^3
• Polarizability: 5.61125 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 96.52 by atom % calculation
• Linear Formula: H2N13C(=NH)NH2 · HCl

DETAILS

Sigma Aldrich - 492701

Packaging
100 mg in glass bottle
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.