2-amino-5-(7-chloro-1-ethyl-1H-1,3-benzodiazol-2-yl)phenol

• ChemBase ID: 239350
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: c1(n(c2c(n1)cccc2Cl)CC)c1cc(c(cc1)N)O
• Canonical SMILES: CCn1c(nc2c1c(Cl)ccc2)c1ccc(c(c1)O)N
• InChI: InChI=1S/C15H14ClN3O/c1-2-19-14-10(16)4-3-5-12(14)18-15(19)9-6-7-11(17)13(20)8-9/h3-8,20H,2,17H2,1H3
• InChIKey: PHUASJIDXPTTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(7-chloro-1-ethyl-1H-1,3-benzodiazol-2-yl)phenol
• IUPAC Traditional name: 2-amino-5-(7-chloro-1-ethyl-1,3-benzodiazol-2-yl)phenol
• Synonyms: 2-amino-5-(7-chloro-1-ethyl-1H-1,3-benzodiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD12526726
• PubChem SID: 164295260
• PubChem CID: 60836377

CALCULATED PROPERTIES

• Acid pKa: 9.821097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.223101
• LogD (pH = 7.4): 3.3330138
• Log P: 3.3363116
• Molar Refractivity: 91.2015 cm^3
• Polarizability: 32.14445 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%