3-methylpiperidine-1-carboximidamide; sulfuric acid

• ChemBase ID: 251878
• Molecular Formular: C7H17N3O4S
• Molecular Mass: 239.29258
• Monoisotopic Mass: 239.09397704
• SMILES: S(=O)(=O)(O)O.N1(C(=N)N)CC(CCC1)C
• Canonical SMILES: OS(=O)(=O)O.CC1CCCN(C1)C(=N)N
• InChI: InChI=1S/C7H15N3.H2O4S/c1-6-3-2-4-10(5-6)7(8)9;1-5(2,3)4/h6H,2-5H2,1H3,(H3,8,9);(H2,1,2,3,4)
• InChIKey: YNRPAVGDBTWWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidine-1-carboximidamide; sulfuric acid
• IUPAC Traditional name: 3-methylpiperidine-1-carboximidamide; sulfuric acid
• Synonyms: sulfuric acid compound with 3-methylpiperidine-1-carboximidamide (1:1)

Database IDs

• CAS Number: 132856-77-0
• MDL Number: MFCD07838305
• PubChem SID: 164307788
• PubChem CID: 16276558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.897369
• LogD (pH = 7.4): -1.896994
• Log P: 0.5180854
• Molar Refractivity: 52.5417 cm^3
• Polarizability: 15.892349 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%
• Salt Data: H2SO4