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CAS 138732-34-0 tert-Butyl3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate molecular structure lightbox
CAS RN: 138732-34-0

tert-Butyl3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138732-34-0
  • Purity/Analytical Methods: >99.0%
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138732-34-0 / tert-butyl 3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate

Standard CAS: 138732-34-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138732-34-0
Multi CAS
No
Molecular Formula
C11H17BrO2
Molecular Weight
261.150000
Exact Mass
260.041190
SMILES
CC(C)(C)OC(=O)C12CC(C1)(C2)CBr
InChI
InChI=1S/C11H17BrO2/c1-9(2,3)14-8(13)11-4-10(5-11,6-11)7-12/h4-7H2,1-3H3
InChIKey
FMJZFIHFODXOHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.36
TPSA
26.3

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly 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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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