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CAS 1346575-54-9 1H-Indole-4-carboxylic acid, 6-broMo-3-Methyl-1-(1-Methylpropyl)- molecular structure lightbox
CAS RN: 1346575-54-9

1H-Indole-4-carboxylic acid, 6-broMo-3-Methyl-1-(1-Methylpropyl)-

  • Product code: SSC-042531
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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: >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 1346575-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

1346575-54-9 / 6-bromo-1-butan-2-yl-3-methylindole-4-carboxylic acid

Standard CAS: 1346575-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346575-54-9
Multi CAS
No
Molecular Formula
C14H16BrNO2
Molecular Weight
310.190000
Exact Mass
309.036440
SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)O)C
InChI
InChI=1S/C14H16BrNO2/c1-4-9(3)16-7-8(2)13-11(14(17)18)5-10(15)6-12(13)16/h5-7,9H,4H2,1-3H3,(H,17,18)
InChIKey
CHASPSXISNLSOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.34
TPSA
42.23

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
3.8
Consensus LogP
4.02
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

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

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