4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 272331
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: C(=N)(c1ccc(CN2CCC(CC2)O)cc1)N.Cl.Cl
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c14-13(15)11-3-1-10(2-4-11)9-16-7-5-12(17)6-8-16;;/h1-4,12,17H,5-9H2,(H3,14,15);2*1H
• InChIKey: XQCQWLPICCWSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide dihydrochloride
• Synonyms: 4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD18380651
• PubChem SID: 164328241
• PubChem CID: 50988390

CALCULATED PROPERTIES

• Acid pKa: 15.179342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.14384
• LogD (pH = 7.4): -3.384873
• Log P: 0.15317065
• Molar Refractivity: 79.9975 cm^3
• Polarizability: 26.482489 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.415

Product Information

• Purity: 95%