4-(1-aminopropan-2-yl)phenol hydrochloride

• ChemBase ID: 288772
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: Oc1ccc(C(C)CN)cc1.Cl
• Canonical SMILES: NCC(c1ccc(cc1)O)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7(6-10)8-2-4-9(11)5-3-8;/h2-5,7,11H,6,10H2,1H3;1H
• InChIKey: UXZSGASODZXHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminopropan-2-yl)phenol hydrochloride
• IUPAC Traditional name: 4-(1-aminopropan-2-yl)phenol hydrochloride
• Synonyms: 4-(1-Aminopropan-2-yl)phenol hydrochloride

Database IDs

• CAS Number: 13238-99-8
• PubChem SID: 180674303
• PubChem CID: 3028047

CALCULATED PROPERTIES

• Acid pKa: 10.387332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5618218
• LogD (pH = 7.4): -0.87256926
• Log P: 1.028229
• Molar Refractivity: 45.7389 cm^3
• Polarizability: 17.914782 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%