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CAS 120986-85-8 5-Bromopentylboronic acid molecular structure lightbox
CAS RN: 120986-85-8

5-Bromopentylboronic acid

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  • Product code: starshine_CAS120986-85-8
  • Purity/Analytical Methods: >99.0%
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120986-85-8 / 5-bromopentylboronic acid

(5-Bromopentyl)boronic acid | DTXSID80558817 | RefChem:209388

Standard CAS: 120986-85-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120986-85-8
Multi CAS
No
Molecular Formula
C5H12BBrO2
Molecular Weight
194.870000
Exact Mass
194.011370
SMILES
B(CCCCCBr)(O)O
InChI
InChI=1S/C5H12BBrO2/c7-5-3-1-2-4-6(8)9/h8-9H,1-5H2
InChIKey
RCBNHBWNONFWHR-UHFFFAOYSA-N
Synonyms
(5-Bromopentyl)boronic acid DTXSID80558817 RefChem:209388 DTXCID90509597 5-BROMOPENTYLBORONIC ACID

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.64
TPSA
40.46

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.02
Consensus LogP
0.98
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.38
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)
-3.18

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
1.5

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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