(15N3)guanidine hydrochloride

• ChemBase ID: 137890
• Molecular Formular: CH6ClN3
• Molecular Mass: 98.51166669
• Monoisotopic Mass: 98.01612957
• SMILES: C(=[15NH])([15NH2])[15NH2].Cl
• Canonical SMILES: [15NH2]C(=[15NH])[15NH2].Cl
• InChI: InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H/i2+1,3+1,4+1
• InChIKey: PJJJBBJSCAKJQF-ZNYUTZBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^5N₃)guanidine hydrochloride
• IUPAC Traditional name: (^1^5N₃)guanidine hydrochloride
• Synonyms: Guanidine-15N3 hydrochloride; 胍-15N3 盐酸盐

Database IDs

• CAS Number: 121616-39-5
• MDL Number: MFCD01075616
• PubChem SID: 162232151
• PubChem CID: 71310085

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+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/38
• Safety Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 98.46 by atom % calculation
• Linear Formula: H215NC(=15NH)15NH2·HCl

DETAILS

Sigma Aldrich - 489565

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.