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CAS 3757-06-0 COUMARIN-3-CARBOXYLIC ACID CHLORIDE molecular structure lightbox
CAS RN: 3757-06-0

COUMARIN-3-CARBOXYLIC ACID CHLORIDE

  • Product code: SSC-144978
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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 3757-06-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3757-06-0 / 2-oxochromene-3-carbonyl chloride

Standard CAS: 3757-06-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3757-06-0
Multi CAS
No
Molecular Formula
C10H5CLO3
Molecular Weight
208.600000
Exact Mass
207.992722
InChI
InChI=1S/C10H5ClO3/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H
InChIKey
IVEOLEMGKYWBTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.67
TPSA
47.28

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.23
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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