bis(2-(methylamino)acetonitrile); sulfuric acid

• ChemBase ID: 109755
• Molecular Formular: C6H14N4O4S
• Molecular Mass: 238.26476
• Monoisotopic Mass: 238.07357595
• SMILES: CNCC#N.CNCC#N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNCC#N.CNCC#N
• InChI: InChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
• InChIKey: PQNBDTVZBSWINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(methylamino)acetonitrile); sulfuric acid
• IUPAC Traditional name: bis(2-(methylamino)acetonitrile); sulfuric acid
• Synonyms: METHYLAMINOACETONITRILE SULFATE

Database IDs

• CAS Number: 33986-15-1
• PubChem SID: 162088941
• PubChem CID: 25021941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.106923
• LogD (pH = 7.4): -0.6667853
• Log P: -0.6569463
• Molar Refractivity: 19.7573 cm^3
• Polarizability: 7.62496 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212457

MP Biomedicals Rare Chemical collection