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CAS 18108-91-3 3-(5-Bromo-1H-indol-1-yl)propanoic acid molecular structure lightbox
CAS RN: 18108-91-3

3-(5-Bromo-1H-indol-1-yl)propanoic acid

  • Product code: SSC-082357
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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: ＞97%
  • 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 18108-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

18108-91-3 / 3-(5-bromoindol-1-yl)propanoic acid

Standard CAS: 18108-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18108-91-3
Multi CAS
No
Molecular Formula
C11H10BrNO2
Molecular Weight
268.110000
Exact Mass
266.989490
SMILES
C1=CC2=C(C=CN2CCC(=O)O)C=C1Br
InChI
InChI=1S/C11H10BrNO2/c12-9-1-2-10-8(7-9)3-5-13(10)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
InChIKey
FKIYIYFCVDPRAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.89
TPSA
42.23

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.1
Consensus LogP
2.51
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-2.31

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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