4-amino(1,1,2,2-2H4)pentan-1-ol hydrochloride

• ChemBase ID: 160384
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: C(CCCO)(N)C.Cl
• Canonical SMILES: OCCCC(N)C.Cl
• InChI: InChI=1S/C5H13NO.ClH/c1-5(6)3-2-4-7;/h5,7H,2-4,6H2,1H3;1H
• InChIKey: DLOGMTRDVUURIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(1,1,2,2-^2H₄)pentan-1-ol hydrochloride
• IUPAC Traditional name: 4-amino(1,1,2,2-^2H₄)pentan-1-ol hydrochloride
• Synonyms: 4-Amino-1-pentanol-d4 Hydrochloride Salt

Database IDs

• CAS Number: 1216414-18-4
• PubChem SID: 162254519
• PubChem CID: 46780324

CALCULATED PROPERTIES

• Acid pKa: 15.97209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3438985
• LogD (pH = 7.4): -2.8759613
• Log P: -0.32166344
• Molar Refractivity: 30.1399 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; Dichloromethane; Methanol
• Apperance: Brown Oil