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CAS 1289050-08-3 Benzaldehyde, 2-bromo-5-(hydroxymethyl)- molecular structure lightbox
CAS RN: 1289050-08-3

Benzaldehyde, 2-bromo-5-(hydroxymethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1289050-08-3
  • Purity/Analytical Methods: >99.0%
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1289050-08-3 / 2-bromo-5-(hydroxymethyl)benzaldehyde

Standard CAS: 1289050-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289050-08-3
Multi CAS
No
Molecular Formula
C8H7BrO2
Molecular Weight
215.040000
Exact Mass
213.962940
SMILES
C1=CC(=C(C=C1CO)C=O)Br
InChI
InChI=1S/C8H7BrO2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,5,10H,4H2
InChIKey
HDIRTWLBDDSQQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.45
TPSA
37.3

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.2
Consensus LogP
1.5
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-2.79

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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