oxane-4-carboximidamide hydrochloride

• ChemBase ID: 90372
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: N=C(C1CCOCC1)N.Cl
• Canonical SMILES: NC(=N)C1CCOCC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-6(8)5-1-3-9-4-2-5;/h5H,1-4H2,(H3,7,8);1H
• InChIKey: FKKMOZYIBVNGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carboximidamide hydrochloride
• IUPAC Traditional name: oxane-4-carboximidamide hydrochloride
• Synonyms: tetrahydropyran-4-carboxamidine hydrochloride; oxane-4-carboximidamide hydrochloride; 4-Amidinotetrahydro-2H-pyran hydrochloride; Tetrahydro-2H-pyran-4-carboxamidine hydrochloride 97%

Database IDs

• CAS Number: 426828-34-4
• MDL Number: MFCD10697951
• PubChem SID: 162077186
• PubChem CID: 43811032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9549057
• LogD (pH = 7.4): -2.954331
• Log P: -0.53945434
• Molar Refractivity: 45.8107 cm^3
• Polarizability: 13.618962 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.592

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 97%; 98%