Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 500g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
19387-91-8 / 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole
Basic Information
CAS
19387-91-8
Multi CAS
No
Molecular Formula
C8H13N3O4S
Molecular Weight
247.270000
Exact Mass
247.062677
SMILES
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C
InChI
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChIKey
HJLSLZFTEKNLFI-UHFFFAOYSA-N
Physical Properties
Melting Point
127-128 °C
127 - 128 °C
Physical Description
Solid
Appearance
Colorless crystals from benzene
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
57.95
TPSA
95.1
LogP / Solubility
WLOGP
0.53
MLOGP
0.48
XLogP3
-0.4
Consensus LogP
0.2
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H312 (56.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (58.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H341 (56.8%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351 (97.3%): Suspected of causing cancer [Warning Carcinogenicity]
H361 (40.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P271, P280, P302+P352, P304+P340, P317, P318, P321, P362+P364, P405, and P501
