3-(1-aminoethyl)adamantan-1-ol hydrochloride

• ChemBase ID: 55382
• Molecular Formular: C12H22ClNO
• Molecular Mass: 231.76218
• Monoisotopic Mass: 231.13899201
• SMILES: C1C2(CC3(CC1CC(C3)C2)C(C)N)O.Cl
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)O)N.Cl
• InChI: InChI=1S/C12H21NO.ClH/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11;/h8-10,14H,2-7,13H2,1H3;1H
• InChIKey: UXMQOOWYJIKUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)adamantan-1-ol hydrochloride
• IUPAC Traditional name: 3-(1-aminoethyl)adamantan-1-ol hydrochloride
• Synonyms: 3-(1-Aminoethyl)adamantan-1-ol hydrochloride; 3-(1-Aminoethyl)adamantan-1-ol hydrochloride

Database IDs

• CAS Number: 90812-24-1
• MDL Number: MFCD01825645
• PubChem SID: 162060145
• PubChem CID: 2769977

CALCULATED PROPERTIES

• Acid pKa: 14.74406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1103952
• LogD (pH = 7.4): -1.4405411
• Log P: 0.90179855
• Molar Refractivity: 56.2042 cm^3
• Polarizability: 22.79212 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H22ClNO

DETAILS

Sigma Aldrich - CBR00779

Other Notes
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Legal Information
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