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CAS 999-64-4 3-BROMOOCTANE molecular structure lightbox
CAS RN: 999-64-4

3-BROMOOCTANE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250220 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS999-64-4
  • Purity/Analytical Methods: >99.0%
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999-64-4 / 3-bromooctane

Standard CAS: 999-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
999-64-4
Multi CAS
No
Molecular Formula
C8H17Br
Molecular Weight
193.120000
Exact Mass
192.051360
SMILES
CCCCCC(CC)Br
InChI
InChI=1S/C8H17Br/c1-3-5-6-7-8(9)4-2/h8H,3-7H2,1-2H3
InChIKey
OELHQHILWOIUSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
Molar refractivity
47.15
TPSA
0.0000

LogP / Solubility

WLOGP
3.74
MLOGP
3.29
XLogP3
4.3
Consensus LogP
3.78
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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