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CAS 13237-88-2 7-BROMOBICYCLO[2.2.1]HEPTANE molecular structure lightbox
CAS RN: 13237-88-2

7-BROMOBICYCLO[2.2.1]HEPTANE

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5 package records0 with current stock2 grade groups
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Batchno.20250106 100mg Out of stock Inquiry
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  • Product code: starshine_CAS13237-88-2
  • Purity/Analytical Methods: >99.0%
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13237-88-2 / 7-bromobicyclo[2.2.1]heptane

Standard CAS: 13237-88-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13237-88-2
Multi CAS
No
Molecular Formula
C7H11Br
Molecular Weight
175.070000
Exact Mass
174.004410
SMILES
C1CC2CCC1C2Br
InChI
InChI=1S/C7H11Br/c8-7-5-1-2-6(7)4-3-5/h5-7H,1-4H2
InChIKey
WHGPQZJYJWIBGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Molar refractivity
38.16
TPSA
0.0000

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-1.96

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
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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