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CAS 1196981-04-0 N-pivaloyl-4-bromoindole molecular structure lightbox
CAS RN: 1196981-04-0

N-pivaloyl-4-bromoindole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260306 1g / 5g / 10g Out of stock 1 business days Inquiry
  • Product code: SSC-020370
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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 1196981-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1196981-04-0 / 1-(4-bromoindol-1-yl)-2,2-dimethylpropan-1-one

N-Pivaloyl-4-bromoindole | 1-(4-bromoindol-1-yl)-2,2-dimethyl-propan-1-one | MFCD22418324

Standard CAS: 1196981-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196981-04-0
Multi CAS
No
Molecular Formula
C13H14BrNO
Molecular Weight
280.160000
Exact Mass
279.025880
SMILES
CC(C)(C)C(=O)N1C=CC2=C1C=CC=C2Br
InChI
InChI=1S/C13H14BrNO/c1-13(2,3)12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
InChIKey
TUCSLJFSOTXKRX-UHFFFAOYSA-N
Synonyms
N-Pivaloyl-4-bromoindole 1-(4-bromoindol-1-yl)-2,2-dimethyl-propan-1-one MFCD22418324 1-(4-Bromo-1H-indol-1-yl)-2,2-dimethylpropan-1-one SCHEMBL28406289

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.72
TPSA
22

LogP / Solubility

WLOGP
4.09
MLOGP
3.61
XLogP3
4
Consensus LogP
3.9
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

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

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