2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride

• ChemBase ID: 130776
• Molecular Formular: C15H26ClNO3
• Molecular Mass: 303.82484
• Monoisotopic Mass: 303.16012138
• SMILES: CC(C(c1cc(ccc1OC)OC)O)NC(C)(C)C.Cl
• Canonical SMILES: COc1ccc(cc1C(C(NC(C)(C)C)C)O)OC.Cl
• InChI: InChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H
• InChIKey: URPAECSKKQLCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride
• Synonyms: Butoxamine hydrochloride; α-(1-[t-丁基氨基]乙基)-2,5-二甲氧基苯甲醇; 布托沙明 盐酸盐

Database IDs

• CAS Number: 5696-15-1
• EC Number: 227-169-5
• MDL Number: MFCD00135781
• PubChem SID: 162225054; 24891587
• PubChem CID: 21909

CALCULATED PROPERTIES

• Acid pKa: 13.597632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1267735
• LogD (pH = 7.4): -0.09071057
• Log P: 2.0564518
• Molar Refractivity: 76.4193 cm^3
• Polarizability: 30.39176 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard, for drug analysis