(2H5)guanidine; chloro(2H)

• ChemBase ID: 137763
• Molecular Formular: CH6ClN3
• Molecular Mass: 95.53144
• Monoisotopic Mass: 95.02502489
• SMILES: N=C(N)N.Cl
• Canonical SMILES: NC(=N)N.Cl
• InChI: InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H
• InChIKey: PJJJBBJSCAKJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)guanidine; chloro(^2H)
• IUPAC Traditional name: (^2H₅)guanidine; chloro(^2H)
• Synonyms: Guanidine-d5 deuteriochloride; 胍-d5 氯化氘

Database IDs

• CAS Number: 108694-93-5
• MDL Number: MFCD00144417
• PubChem SID: 24872494; 162232024
• PubChem CID: 56845927

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+6

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: 98 atom % D
• Mol. Weight: mol wt 101.45 by atom % calculation
• Linear Formula: D2NC(=ND)ND2

DETAILS

Sigma Aldrich - 489573

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.