1-[(4-chlorophenyl)methyl]piperidin-3-amine; sulfuric acid

• ChemBase ID: 15808
• Molecular Formular: C12H19ClN2O4S
• Molecular Mass: 322.80826
• Monoisotopic Mass: 322.07540578
• SMILES: C1CCN(CC1N)Cc1ccc(cc1)Cl.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H17ClN2.H2O4S/c13-11-5-3-10(4-6-11)8-15-7-1-2-12(14)9-15;1-5(2,3)4/h3-6,12H,1-2,7-9,14H2;(H2,1,2,3,4)
• InChIKey: PCPSLVGNTOTXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperidin-3-amine; sulfuric acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperidin-3-amine; sulfuric acid
• Synonyms: 1-(4-Chlorobenzyl)piperidin-3-amine sulfate

Database IDs

• MDL Number: MFCD06800412
• PubChem SID: 160979115
• PubChem CID: 45075056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.320426
• LogD (pH = 7.4): 4.1001054E-4
• Log P: 2.187268
• Molar Refractivity: 64.5665 cm^3
• Polarizability: 25.563103 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false