2-amino-N-tert-butylbenzamide

• ChemBase ID: 6994
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1ccc(c(c1)C(=O)NC(C)(C)C)N
• Canonical SMILES: O=C(c1ccccc1N)NC(C)(C)C
• InChI: InChI=1S/C11H16N2O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: YHBZJCBYHUVKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-tert-butylbenzamide
• IUPAC Traditional name: 2-amino-N-tert-butylbenzamide
• Synonyms: 2-Amino-N-tert-butylbenzamide; 2-AMino-N-(tert-butyl)benzaMide

Database IDs

• CAS Number: 1203-89-0
• MDL Number: MFCD00060601
• PubChem SID: 160970301
• PubChem CID: 518484

CALCULATED PROPERTIES

• Acid pKa: 15.61774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9215181
• LogD (pH = 7.4): 1.9225823
• Log P: 1.9225959
• Molar Refractivity: 58.5391 cm^3
• Polarizability: 21.665194 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125°C; 124-125°C
• Hydrophobicity(logP): 1.791

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%