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CAS 2167003-55-4 tert-butyl 1-(bromomethyl)cyclopentane-1-carboxylate molecular structure lightbox
CAS RN: 2167003-55-4

tert-butyl 1-(bromomethyl)cyclopentane-1-carboxylate

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2167003-55-4 / tert-butyl 1-(bromomethyl)cyclopentane-1-carboxylate

tert-Butyl 1-(bromomethyl)cyclopentane-1-carboxylate | RefChem:892032 | 972-958-6

Standard CAS: 2167003-55-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2167003-55-4
Multi CAS
No
Molecular Formula
C11H19BRO2
Molecular Weight
263.170000
Exact Mass
262.056840
SMILES
CC(C)(C)OC(=O)C1(CCCC1)CBr
InChI
InChI=1S/C11H19BrO2/c1-10(2,3)14-9(13)11(8-12)6-4-5-7-11/h4-8H2,1-3H3
InChIKey
HWTMREYHRWRCSX-UHFFFAOYSA-N
Synonyms
tert-Butyl 1-(bromomethyl)cyclopentane-1-carboxylate RefChem:892032 972-958-6 MFCD31743243 tert-Butyl 1-(Bromomethyl)cyclopentanecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.54
TPSA
26.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.99

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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