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CAS 1240526-73-1 3-Bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine molecular structure lightbox
CAS RN: 1240526-73-1

3-Bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1240526-73-1
  • Purity/Analytical Methods: >99.0%
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1240526-73-1 / 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

Standard CAS: 1240526-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1240526-73-1
Multi CAS
No
Molecular Formula
C6H4BrClN4
Molecular Weight
247.480000
Exact Mass
245.930790
SMILES
CN1C2=C(C(=NC=N2)Cl)C(=N1)Br
InChI
InChI=1S/C6H4BrClN4/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3
InChIKey
FVGVGUBKQFIPMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
Molar refractivity
49.01
TPSA
43.6

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
2.2
Consensus LogP
1.85
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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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