bis(methoxymethanimidamide); sulfuric acid

• ChemBase ID: 148624
• Molecular Formular: C4H14N4O6S
• Molecular Mass: 246.24216
• Monoisotopic Mass: 246.06340519
• SMILES: COC(=N)N.COC(=N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.COC(=N)N.COC(=N)N
• InChI: InChI=1S/2C2H6N2O.H2O4S/c2*1-5-2(3)4;1-5(2,3)4/h2*1H3,(H3,3,4);(H2,1,2,3,4)
• InChIKey: QSCPQKVWSNUJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methoxymethanimidamide); sulfuric acid
• IUPAC Traditional name: bis(methoxymethanimidamide); sulfuric acid
• Synonyms: O-Methylisourea hemisulfate; bis(methoxymethanimidamide); sulfuric acid; OMI®; O-Methylisourea hemisulfate salt; O-Methylisourea hemisulfate; O-甲基异脲 半硫酸盐; O-甲基硫酸异脲

Database IDs

• CAS Number: 52328-05-9
• EC Number: 257-851-8
• MDL Number: MFCD00040594
• Beilstein Number: 3723107
• PubChem SID: 24868581; 162242799
• PubChem CID: 11357018

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.777157
• LogD (pH = 7.4): -2.2703793
• Log P: -0.3742357
• Molar Refractivity: 28.9525 cm^3
• Polarizability: 7.0190883 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 167°C; 163-167 °C(lit.); 163-167°C
• Hydrophobicity(logP): 0.0

Safety Information

• German water hazard class: 1
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... OPRD1(4985), OPRK1(4986), OPRM1(4988)rat ... Oprd1(24613), Oprm1(25601)

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: H2NC(OCH3)=NH · 1/2H2SO4

DETAILS

Sigma Aldrich - 455598

Packaging
100 g in poly bottle
Legal Information
OMI is a registered trademark of Sigma-Aldrich Co. LLC