2-(1-aminopropyl)phenol hydrochloride

• ChemBase ID: 272950
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(c(O)cccc1)C(N)CC.Cl
• Canonical SMILES: CCC(c1ccccc1O)N.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-2-8(10)7-5-3-4-6-9(7)11;/h3-6,8,11H,2,10H2,1H3;1H
• InChIKey: VHVGYSJIMHAWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminopropyl)phenol hydrochloride
• IUPAC Traditional name: 2-(1-aminopropyl)phenol hydrochloride
• Synonyms: 2-(1-aminopropyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD18483225
• PubChem SID: 164328860
• PubChem CID: 19748496

CALCULATED PROPERTIES

• Acid pKa: 8.303838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2173797
• LogD (pH = 7.4): -0.107135616
• Log P: 0.73580503
• Molar Refractivity: 45.4551 cm^3
• Polarizability: 17.992397 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%