CAS RN: 145821-55-2
3-broMo-1H-Pyrrole-2-carboxylic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS145821-55-2
- Purity/Analytical Methods: >99.0%
145821-55-2 / 3-bromo-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
145821-55-2
Multi CAS
No
Molecular Formula
C5H4BrNO2
Molecular Weight
189.990000
Exact Mass
188.942540
SMILES
C1=CNC(=C1Br)C(=O)O
InChI
InChI=1S/C5H4BrNO2/c6-3-1-2-7-4(3)5(8)9/h1-2,7H,(H,8,9)
InChIKey
GCGLHBLIXZLOAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
35.45
TPSA
53.09
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
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
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