2-amino-6-(azetidine-1-carbonyl)phenol

• ChemBase ID: 797395
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C(=O)(N1CCC1)c1c(c(ccc1)N)O
• Canonical SMILES: O=C(c1cccc(c1O)N)N1CCC1
• InChI: InChI=1S/C10H12N2O2/c11-8-4-1-3-7(9(8)13)10(14)12-5-2-6-12/h1,3-4,13H,2,5-6,11H2
• InChIKey: KTSWXOHGIQRKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(azetidine-1-carbonyl)phenol
• IUPAC Traditional name: 2-amino-6-(azetidine-1-carbonyl)phenol
• Synonyms: (3-AMino-2-hydroxyphenyl)(azetidin-1-yl)Methanone

Database IDs

• CAS Number: 464913-37-9

CALCULATED PROPERTIES

• Acid pKa: 9.021218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6727847
• LogD (pH = 7.4): 0.66685003
• Log P: 0.6771818
• Molar Refractivity: 54.5075 cm^3
• Polarizability: 19.72312 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%