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CAS 1374868-77-5 4-bromo-1,3-dimethyl-1H-Pyrazole-5-methanol molecular structure lightbox
CAS RN: 1374868-77-5

4-bromo-1,3-dimethyl-1H-Pyrazole-5-methanol

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Batchno.20250201 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1374868-77-5
  • Purity/Analytical Methods: >99.0%
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1374868-77-5 / (4-bromo-1,3-dimethylpyrazol-5-yl)methanol

Standard CAS: 1374868-77-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1374868-77-5
Multi CAS
No
Molecular Formula
C6H9BrN2O
Molecular Weight
205.050000
Exact Mass
203.989830
SMILES
CC1=NN(C(=C1Br)CO)C
InChI
InChI=1S/C6H9BrN2O/c1-4-6(7)5(3-10)9(2)8-4/h10H,3H2,1-2H3
InChIKey
GOMDOSQDRRIGSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.57
TPSA
38.05

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.5
Consensus LogP
0.78
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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