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CAS 156876-26-5 (R,S)-1-(3,4-(METHYLENEDIOXY)-6-NITROPHENYL)ETHYL CHLOROFORMATE molecular structure lightbox
CAS RN: 156876-26-5

(R,S)-1-(3,4-(METHYLENEDIOXY)-6-NITROPHENYL)ETHYL CHLOROFORMATE

  • Product code: SSC-066163
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 156876-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

156876-26-5 / 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate

Standard CAS: 156876-26-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156876-26-5
Multi CAS
No
Molecular Formula
C10H8ClNO6
Molecular Weight
273.620000
Exact Mass
273.004015
SMILES
CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)OC(=O)Cl
InChI
InChI=1S/C10H8ClNO6/c1-5(18-10(11)13)6-2-8-9(17-4-16-8)3-7(6)12(14)15/h2-3,5H,4H2,1H3
InChIKey
LLQGXKKNTCFHEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
59.97
TPSA
87.9

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P403+P233, P405, and P501

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