4-(1,2,3,6-tetrahydropyridin-4-yl)phenol hydrochloride

• ChemBase ID: 251967
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(=CCNCC1)c1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H13NO.ClH/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10;/h1-5,12-13H,6-8H2;1H
• InChIKey: ITGZFANLOBAXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,6-tetrahydropyridin-4-yl)phenol hydrochloride
• IUPAC Traditional name: 4-(1,2,3,6-tetrahydropyridin-4-yl)phenol hydrochloride
• Synonyms: 4-(1,2,3,6-tetrahydropyridin-4-yl)phenol hydrochloride

Database IDs

• CAS Number: 90684-15-4
• MDL Number: MFCD07841693
• PubChem SID: 164307877
• PubChem CID: 16277028

CALCULATED PROPERTIES

• Acid pKa: 9.194332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5177702
• LogD (pH = 7.4): -0.47521728
• Log P: 0.910616
• Molar Refractivity: 54.1559 cm^3
• Polarizability: 20.787754 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%
• Salt Data: HCl