3-[(E)-{[bis(2H3)methylamino]methylidene}amino]phenyl N-methylcarbamate hydrochloride

• ChemBase ID: 169356
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: c1(cccc(c1)OC(=O)NC)/N=C/N(C)C.Cl
• Canonical SMILES: CNC(=O)Oc1cccc(c1)/N=C/N(C)C.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H/b13-8+
• InChIKey: MYPKGPZHHQEODQ-FNXZNAJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-{[bis(^2H₃)methylamino]methylidene}amino]phenyl N-methylcarbamate hydrochloride
• IUPAC Traditional name: 3-[(E)-{[bis(^2H₃)methylamino]methylidene}amino]phenyl N-methylcarbamate hydrochloride
• Synonyms: N,N-Dimethyl-N’-[3-[[(methylamino)carbonyl]oxyl]phenyl]-methanimidamide, monohydrochloride-d6; Carzol-d6; Carzol 92SP-d6; Carzol-SP-d6; EP 332-d6; Formetanate monohydrochloride-d6; Formetanate-d6, Hydrochloride

Database IDs

• CAS Number: 1185240-24-7
• PubChem SID: 162263488
• PubChem CID: 45039296

CALCULATED PROPERTIES

• Acid pKa: 14.771622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6955465
• LogD (pH = 7.4): -0.24719019
• Log P: 1.0769151
• Molar Refractivity: 63.6182 cm^3
• Polarizability: 23.266483 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true