2-amino-N-(propan-2-yl)benzamide

• ChemBase ID: 21569
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1c(N)cccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccccc1N)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: FWQYJOPJMIEKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-amino-N-isopropylbenzamide
• Synonyms: 2-Amino-N-isopropylbenzamide; N-Isopropylanthranilamide; Anthranilic acid isopropylamide; N-异丙基氨基苯甲酰胺; 邻氨基苯甲酸异丙基胺

Database IDs

• CAS Number: 30391-89-0
• EC Number: 250-175-4
• MDL Number: MFCD00143620
• Beilstein Number: 2804946
• PubChem SID: 24862970; 160984876
• PubChem CID: 94411

CALCULATED PROPERTIES

• Acid pKa: 15.513645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6409836
• LogD (pH = 7.4): 1.6420062
• Log P: 1.6420192
• Molar Refractivity: 53.9009 cm^3
• Polarizability: 19.823202 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.392

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C10H14N2O