2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol dihydrochloride

• ChemBase ID: 104977
• Molecular Formular: C10H26Cl2N2O2
• Molecular Mass: 277.23164
• Monoisotopic Mass: 276.13713344
• SMILES: Cl.Cl.CCC(CO)NCCNC(CC)CO
• Canonical SMILES: CCC(NCCNC(CO)CC)CO.Cl.Cl
• InChI: InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H
• InChIKey: AUAHHJJRFHRVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-hydroxybutan-2-yl)amino]ethyl}amino)butan-1-ol dihydrochloride
• IUPAC Traditional name: ethambutol dihydrochloride
• Synonyms: 2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) dihydrochloride; Dexambutol; Etambutol; Ethopian; Myambutol; ETHAMBUTOL HYDROCHLORIDE

Database IDs

• CAS Number: 1070-11-7
• EC Number: 213-970-7
• MDL Number: MFCD00216025
• PubChem SID: 162092329
• PubChem CID: 470087

CALCULATED PROPERTIES

• Acid pKa: 14.819909
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.4261327
• LogD (pH = 7.4): -2.2525384
• Log P: -0.059291072
• Molar Refractivity: 57.888 cm^3
• Polarizability: 23.439148 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198.5°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EL3854000

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 02157949

Dihydrochloride
Crystalline