N-(3-aminophenyl)propanamide

• ChemBase ID: 21939
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1cc(N)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: VGDKCRMZIWPMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)propanamide
• Synonyms: N-(3-Aminophenyl)propanamide; N-(3-Aminophenyl)propionamide; N-(3-Aminophenyl)propanamide; N-(3-氨基苯基)丙酰胺

Database IDs

• CAS Number: 22987-10-6
• EC Number: 245-369-0
• MDL Number: MFCD00044021
• PubChem SID: 160985246; 24879576
• PubChem CID: 89953

CALCULATED PROPERTIES

• Acid pKa: 14.141014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0685104
• LogD (pH = 7.4): 1.0823861
• Log P: 1.082566
• Molar Refractivity: 50.2483 cm^3
• Polarizability: 18.187248 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C(lit.)
• Hydrophobicity(logP): 0.463

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: H2NC6H4NHC(O)CH2CH3

DETAILS

Sigma Aldrich - 556734

Packaging
25 g in glass bottle