4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 173411
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1cc(cc(c1C)C#CC(O)(C)C)N
• Canonical SMILES: CC(C#Cc1cc(N)ccc1C)(O)C
• InChI: InChI=1S/C12H15NO/c1-9-4-5-11(13)8-10(9)6-7-12(2,3)14/h4-5,8,14H,13H2,1-3H3
• InChIKey: WVJFEHJVLBSYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(5-Amino-2-methylphenyl)-2-methyl-3-butyn-2-ol; 2-(2-Methyl-3-butyn-2-ol)-4-aminotoluene

Database IDs

• CAS Number: 905439-45-4
• PubChem SID: 164229321
• PubChem CID: 59198326

CALCULATED PROPERTIES

• Acid pKa: 13.714976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.024088
• LogD (pH = 7.4): 2.0608966
• Log P: 2.061387
• Molar Refractivity: 57.3044 cm^3
• Polarizability: 21.958826 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Suryp

DETAILS

Toronto Research Chemicals - M294320

Used in the preparation of pyrimidine derivatives.