[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]azaniumyl chloride

• ChemBase ID: 109651
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: [Cl-].CC(C)c1c(O)cc(C)c([NH+])c1
• Canonical SMILES: CC(c1cc([NH+])c(cc1O)C)C.[Cl-]
• InChI: InChI=1S/C10H15NO.ClH/c1-6(2)8-5-9(11)7(3)4-10(8)12;/h4-6,12H,11H2,1-3H3;1H/q+1;/p-1
• InChIKey: GKUXHUMWRVFCPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]azaniumyl chloride
• IUPAC Traditional name: (4-hydroxy-5-isopropyl-2-methylphenyl)aminio chloride
• Synonyms: 6-AMINOTHYMOL HCl

Database IDs

• CAS Number: 6321-11-5
• PubChem SID: 162089232
• PubChem CID: 44135371

CALCULATED PROPERTIES

• Acid pKa: 10.062438
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6529882
• LogD (pH = 7.4): 2.6520586
• Log P: 2.653
• Molar Refractivity: 51.9713 cm^3
• Polarizability: 19.243265 Å^3
• Polar Surface Area: 33.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212054

MP Biomedicals Rare Chemical collection