N-[2-(1H-imidazol-5-yl)ethyl]acetamide

• ChemBase ID: 4184
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: CC(=O)NCCc1cnc[nH]1
• Canonical SMILES: CC(=O)NCCc1cnc[nH]1
• InChI: InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
• InChIKey: XJWPISBUKWZALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-5-yl)ethyl]acetamide; N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: n-acetylhistamine; @N-acetylhistamine
• Synonyms: N-ACETYLHISTAMINE; Nω-Acetylhistamine; N-ω-ACETYLHISTAMINE; Nω-乙酰基组胺

Database IDs

• CAS Number: 673-49-4
• EC Number: 211-610-3
• MDL Number: MFCD00005209
• PubChem SID: 24888477; 46505086; 160967616
• PubChem CID: 69602

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6712247
• LogD (pH = 7.4): -0.9341514
• Log P: -0.88212454
• Molar Refractivity: 41.1072 cm^3
• Polarizability: 15.735396 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.46
• LOG S: -1.73
• Solubility (Water): 2.83e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 147-149 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H11N3O

DETAILS

MP Biomedicals - 02154698

Crystalline

DrugBank - DB04622

Drug information: experimental

Sigma Aldrich - 858897

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 858897.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.