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

• ChemBase ID: 245677
• Molecular Formular: C10H26Cl2N2O2
• Molecular Mass: 277.23164
• Monoisotopic Mass: 276.13713344
• SMILES: N([C@H](CO)CC)CCN[C@H](CO)CC.Cl.Cl
• Canonical SMILES: CC[C@H](NCCN[C@H](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/t9-,10-;;/m0../s1
• InChIKey: AUAHHJJRFHRVPV-BZDVOYDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol dihydrochloride
• IUPAC Traditional name: ethambutol dihydrochloride
• Synonyms: Ethambutol HCl; (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol dihydrochloride

Database IDs

• CAS Number: 1070-11-7
• MDL Number: MFCD21364080
• PubChem SID: 164301587
• PubChem CID: 14051

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

• Hydrophobicity(logP): 0.119

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95%
• Salt Data: HCl