{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea

• ChemBase ID: 126425
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: O=C(Nc1cc(ccc1O)C(O)CNC(C)(C)C)N
• Canonical SMILES: NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)
• InChIKey: KEMXXQOFIRIICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea
• IUPAC Traditional name: carbuterol
• Synonyms: Carbuterol

Database IDs

• CAS Number: 34866-47-2
• PubChem SID: 162220759
• PubChem CID: 36976
• ATC CODE: R03CC10
• Chemspider ID: 33928
• Unique Ingredient Identifier: 0N12JR32MR
• Wikipedia Title: Carbuterol

CALCULATED PROPERTIES

• Acid pKa: 8.528264
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -2.5934954
• LogD (pH = 7.4): -1.4165249
• Log P: -0.45225894
• Molar Refractivity: 74.5947 cm^3
• Polarizability: 28.311409 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true