[amino(methoxy)methylidene]azaniumyl hydrogen sulfate

• ChemBase ID: 107390
• Molecular Formular: C2H7N2O5S
• Molecular Mass: 171.15238
• Monoisotopic Mass: 171.00756733
• SMILES: COC(=[NH+])N.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.COC(=[NH+])N
• InChI: InChI=1S/C2H6N2O.H2O4S/c1-5-2(3)4;1-5(2,3)4/h3H,4H2,1H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: NEFBCUWDDOFFTG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(methoxy)methylidene]azaniumyl hydrogen sulfate
• IUPAC Traditional name: [amino(methoxy)methylidene]aminio hydrogensulfate
• Synonyms: 2-Methylpseudourea sulfate; O-METHYLISOUREA SULFATE

Database IDs

• CAS Number: 29427-58-5
• EC Number: 249-622-6
• PubChem SID: 162093920
• PubChem CID: 44135651

CALCULATED PROPERTIES

• Acid pKa: 13.321788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0163
• LogD (pH = 7.4): 0.0163
• Log P: 0.0163
• Molar Refractivity: 28.9525 cm^3
• Polarizability: 7.0190883 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118°C

DETAILS

MP Biomedicals - 05203509

MP Biomedicals Rare Chemical collection