bis(3-(piperidin-1-ylmethyl)benzoic acid) hydrate dihydrochloride

• ChemBase ID: 87964
• Molecular Formular: C26H38Cl2N2O5
• Molecular Mass: 529.49632
• Monoisotopic Mass: 528.21577769
• SMILES: N1(Cc2cccc(c2)C(=O)O)CCCCC1.N1(Cc2cccc(c2)C(=O)O)CCCCC1.Cl.Cl.O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCCC1.OC(=O)c1cccc(c1)CN1CCCCC1.O.Cl.Cl
• InChI: InChI=1S/2C13H17NO2.2ClH.H2O/c2*15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14;;;/h2*4-6,9H,1-3,7-8,10H2,(H,15,16);2*1H;1H2
• InChIKey: HTWIFQGKFFGIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-(piperidin-1-ylmethyl)benzoic acid) hydrate dihydrochloride
• IUPAC Traditional name: bis(3-(piperidin-1-ylmethyl)benzoic acid) hydrate dihydrochloride
• Synonyms: 3-(Piperdin-1-ylmethyl)benzoic acid hydrochloride hemihydrate 97%

Database IDs

• CAS Number: 863991-96-2
• MDL Number: MFCD07772860
• PubChem SID: 162075004
• PubChem CID: 44119333

CALCULATED PROPERTIES

• Acid pKa: 3.4781854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30900154
• LogD (pH = 7.4): -0.31568623
• Log P: -0.30695197
• Molar Refractivity: 63.9989 cm^3
• Polarizability: 24.491907 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• Storage Warning: Irritant