bis(1,1-dimethylguanidine); sulfuric acid

• ChemBase ID: 107144
• Molecular Formular: C6H20N6O4S
• Molecular Mass: 272.3258
• Monoisotopic Mass: 272.12667415
• SMILES: OS(=O)(=O)O.CN(C)C(=N)N.CN(C)C(=N)N
• Canonical SMILES: OS(=O)(=O)O.CN(C(=N)N)C.CN(C(=N)N)C
• InChI: InChI=1S/2C3H9N3.H2O4S/c2*1-6(2)3(4)5;1-5(2,3)4/h2*1-2H3,(H3,4,5);(H2,1,2,3,4)
• InChIKey: QSCHFHVDZCPIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,1-dimethylguanidine); sulfuric acid
• IUPAC Traditional name: bis(dimethylguanidine); sulfuric acid
• Synonyms: 1,1-DIMETHYLGUANIDINE SULFATE; 1,1-Dimethylguanidine sulfate salt; bis(1,1-dimethylguanidine); sulfuric acid; 1,1-二甲基胍 硫酸盐

Database IDs

• CAS Number: 598-65-2
• EC Number: 209-946-0
• MDL Number: MFCD00013131
• Beilstein Number: 3916505
• PubChem SID: 24865224; 162094276; 24856711
• PubChem CID: 69024

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.1127086
• LogD (pH = 7.4): -3.112397
• Log P: -0.6972535
• Molar Refractivity: 35.9281 cm^3
• Polarizability: 9.264662 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C; 300 °C (dec.)(lit.)
• Hydrophobicity(logP): -1.038

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

• Purity: ≥98.0% (NT); 95%; 97%
• Grade: purum
• Linear Formula: [(CH3)2NC(NH2)=NH]2 · H2SO4

DETAILS

MP Biomedicals - 05202722

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 276669

Packaging
10, 50 g in glass bottle