methyl pentanecarboximidate hydrochloride

• ChemBase ID: 174564
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: CCCCC(=N)OC.Cl
• Canonical SMILES: CCCCC(=N)OC.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-3-4-5-6(7)8-2;/h7H,3-5H2,1-2H3;1H
• InChIKey: UAIVSGKSLHIONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pentanecarboximidate hydrochloride
• IUPAC Traditional name: methyl pentanecarboximidate hydrochloride
• Synonyms: Pentanimidic acid, methyl ester, hydrochloride; Methyl Valerimidate Hydrochloride

Database IDs

• CAS Number: 39739-46-3
• PubChem SID: 164230474
• PubChem CID: 5743465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45848382
• LogD (pH = 7.4): 1.1596515
• Log P: 1.4918164
• Molar Refractivity: 43.9826 cm^3
• Polarizability: 13.198689 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere