CAS RN: 101623-69-2
Carbonic acid 4-nitro-phenyl ester 1-chloro-ethyl ester
- Product code: SSC-002447
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 25g, 5g, 100g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 100g | ≥95% | 2 In Stock | Shenzhen | Inquiry |
101623-69-2 / 1-chloroethyl (4-nitrophenyl) carbonate
1-chloroethyl (4-nitrophenyl) Carbonate | 1-chloroethyl 4-nitrophenyl carbonate | Carbonic acid, 1-chloroethyl 4-nitrophenyl ester
Basic Information
CAS
101623-69-2
Multi CAS
No
Molecular Formula
C9H8ClNO5
Molecular Weight
245.610000
Exact Mass
245.009100
SMILES
CC(OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C9H8ClNO5/c1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
InChIKey
DXVQFTPXVZUWIF-UHFFFAOYSA-N
Synonyms
1-chloroethyl (4-nitrophenyl) Carbonate
1-chloroethyl 4-nitrophenyl carbonate
Carbonic acid, 1-chloroethyl 4-nitrophenyl ester
Carbonic acid 4-nitro-phenyl ester 1-chloro-ethyl ester
MFCD19441847
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
55.52
TPSA
78.67
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3
Consensus LogP
2.69
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
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
2
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