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CAS 1301738-60-2 1-[(5-Bromothien-2-yl)sulphonyl]pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1301738-60-2

1-[(5-Bromothien-2-yl)sulphonyl]pyrrolidine-2-carboxylic acid

  • Product code: SSC-036860
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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 1301738-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1301738-60-2 / 1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid

Standard CAS: 1301738-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1301738-60-2
Multi CAS
No
Molecular Formula
C9H10BrNO4S2
Molecular Weight
340.200000
Exact Mass
338.923460
SMILES
C1CC(N(C1)S(=O)(=O)C2=CC=C(S2)Br)C(=O)O
InChI
InChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)
InChIKey
BPZROJBFWUPMAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.57
TPSA
74.68

LogP / Solubility

WLOGP
1.75
MLOGP
1.56
XLogP3
2.2
Consensus LogP
1.84
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

Drug-likeness / Medicinal Chemistry

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

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