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CAS 109029-96-1 2-CHLORO-5-(MORPHOLINE-4-SULFONYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 109029-96-1

2-CHLORO-5-(MORPHOLINE-4-SULFONYL)-BENZOIC ACID

  • Product code: SSC-010213
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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: 0.25g
  • 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 109029-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

109029-96-1 / 2-chloro-5-morpholin-4-ylsulfonylbenzoic acid

2-Chloro-5-(morpholine-4-sulfonyl)-benzoic acid | 2-chloro-5-(morpholine-4-sulfonyl)benzoic acid | 2-Chloro-5-(morpholinosulfonyl)benzoic acid

Standard CAS: 109029-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109029-96-1
Multi CAS
No
Molecular Formula
C11H12ClNO5S
Molecular Weight
305.740000
Exact Mass
305.012471
SMILES
C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H12ClNO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
GOWHUHLKBKFDKK-UHFFFAOYSA-N
Synonyms
2-Chloro-5-(morpholine-4-sulfonyl)-benzoic acid 2-chloro-5-(morpholine-4-sulfonyl)benzoic acid 2-Chloro-5-(morpholinosulfonyl)benzoic acid MFCD00492872 2-chloro-5-morpholin-4-ylsulfonylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.99
TPSA
83.91

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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