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CAS 117886-89-2 Benzo[d][1,3]dioxol-5-yl carbonochloridate molecular structure lightbox
CAS RN: 117886-89-2

Benzo[d][1,3]dioxol-5-yl carbonochloridate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260527 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-017712
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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: 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 117886-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

117886-89-2 / 1,3-benzodioxol-5-yl carbonochloridate

Benzo[d][1,3]dioxol-5-yl carbonochloridate | MFCD31728069 | 1,3-benzodioxol-5-yl carbonochloridate

Standard CAS: 117886-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117886-89-2
Multi CAS
No
Molecular Formula
C8H5ClO4
Molecular Weight
200.570000
Exact Mass
199.987636
SMILES
C1OC2=C(O1)C=C(C=C2)OC(=O)Cl
InChI
InChI=1S/C8H5ClO4/c9-8(10)13-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey
DTGXWXVOKIDGIE-UHFFFAOYSA-N
Synonyms
Benzo[d][1,3]dioxol-5-yl carbonochloridate MFCD31728069 1,3-benzodioxol-5-yl carbonochloridate 2H-1,3-benzodioxol-5-yl carbonochloridate LCZC2173

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
44.44
TPSA
44.76

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.41

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

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