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CAS 16631-25-7 Methyl 2-bromotetradecanoate molecular structure lightbox
CAS RN: 16631-25-7

Methyl 2-bromotetradecanoate

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251121 10g Out of stock Inquiry
Batchno.20260624 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250416 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250305 5g In stock Shanghai, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS16631-25-7
  • Purity/Analytical Methods: >99.0%
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16631-25-7 / methyl 2-bromotetradecanoate

Standard CAS: 16631-25-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16631-25-7
Multi CAS
No
Molecular Formula
C15H29BrO2
Molecular Weight
321.290000
Exact Mass
320.135090
SMILES
CCCCCCCCCCCCC(C(=O)OC)Br
InChI
InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3
InChIKey
NTDPLPAGWMERRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
81.19
TPSA
26.3

LogP / Solubility

WLOGP
5.23
MLOGP
4.62
XLogP3
7.1
Consensus LogP
5.65
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501

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