1,3-diaminoguanidine hydrochloride

• ChemBase ID: 148065
• Molecular Formular: CH8ClN5
• Molecular Mass: 125.56072
• Monoisotopic Mass: 125.04682296
• SMILES: C(=N)(NN)NN.Cl
• Canonical SMILES: NNC(=N)NN.Cl
• InChI: InChI=1S/CH7N5.ClH/c2-1(5-3)6-4;/h3-4H2,(H3,2,5,6);1H
• InChIKey: HAZRIBSLCUYMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminoguanidine hydrochloride
• IUPAC Traditional name: 1,3-diaminoguanidine hydrochloride
• Synonyms: 1,3-Diaminoguanidine monohydrochloride; 1,3-Diaminoguanidine hydrochloride; N,N'-Diaminoguanidine monohydrochloride; 1,3-二氨基胍 单盐酸盐; N,N'-二氨基胍单盐酸盐

Database IDs

• CAS Number: 36062-19-8
• EC Number: 252-854-0; 253-900-2
• MDL Number: MFCD00012948
• Beilstein Number: 3556702
• PubChem SID: 24848585; 162242243
• PubChem CID: 9566041

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.145295
• LogD (pH = 7.4): -4.1073804
• Log P: -1.7001238
• Molar Refractivity: 55.8126 cm^3
• Polarizability: 8.480645 Å^3
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.867413

PROPERTIES

Physical Property

• Melting Point: 180-182 °C (dec.)(lit.); ca 181°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NNHC(=NH)NHNH2·HCl

DETAILS

Sigma Aldrich - 143413

Other Notes
Contains sodium chloride
Packaging
25 g in glass bottle