4-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 61695
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1ccc(CN2CCCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13;/h3-6H,1-2,7-9H2,(H,14,15);1H
• InChIKey: YVBBCFWJPVGECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride
• Synonyms: 4-(Pyrrolidin-1-ylmethyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD15201458
• PubChem SID: 162027436
• PubChem CID: 56773878

CALCULATED PROPERTIES

• Acid pKa: 3.5869784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75630194
• LogD (pH = 7.4): -0.7551535
• Log P: -0.75330716
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 22.65014 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 240 °C; 236-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%