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CAS 1099672-01-1 4-BroMo-2-isopropoxybenzaldehyde molecular structure lightbox
CAS RN: 1099672-01-1

4-BroMo-2-isopropoxybenzaldehyde

  • Product code: SSC-011226
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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 1099672-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1099672-01-1 / 4-bromo-2-propan-2-yloxybenzaldehyde

4-Bromo-2-isopropoxybenzaldehyde | MFCD11651784 | 4-bromo-2-propan-2-yloxybenzaldehyde

Standard CAS: 1099672-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1099672-01-1
Multi CAS
No
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
CC(C)OC1=C(C=CC(=C1)Br)C=O
InChI
InChI=1S/C10H11BrO2/c1-7(2)13-10-5-9(11)4-3-8(10)6-12/h3-7H,1-2H3
InChIKey
KPWKJHWWEJTFPE-UHFFFAOYSA-N
Synonyms
4-Bromo-2-isopropoxybenzaldehyde MFCD11651784 4-bromo-2-propan-2-yloxybenzaldehyde SCHEMBL23124622 DTXSID30742668

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
55.29
TPSA
26.3

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.04

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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