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CAS 1114808-82-0 4-BROMO-2-ISOPROPYLBENZALDEHYDE molecular structure lightbox
CAS RN: 1114808-82-0

4-BROMO-2-ISOPROPYLBENZALDEHYDE

  • Product code: SSC-012178
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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 1114808-82-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1114808-82-0 / 4-bromo-2-propan-2-ylbenzaldehyde

4-Bromo-2-isopropylbenzaldehyde | 4-bromo-2-propan-2-ylbenzaldehyde | MFCD09835100

Standard CAS: 1114808-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114808-82-0
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
CC(C)C1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C10H11BrO/c1-7(2)10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
InChIKey
DFXITAWUSFVYAL-UHFFFAOYSA-N
Synonyms
4-Bromo-2-isopropylbenzaldehyde 4-bromo-2-propan-2-ylbenzaldehyde MFCD09835100 4-Bromo-2-isopropyl-benzaldehyde SCHEMBL15264345

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.62
TPSA
17.07

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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