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CAS 1255939-58-2 7-Bromo-4-chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine molecular structure lightbox
CAS RN: 1255939-58-2

7-Bromo-4-chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1255939-58-2
  • Purity/Analytical Methods: >99.0%
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1255939-58-2 / 7-bromo-4-chloro-5-methylpyrrolo[3,2-d]pyrimidine

Standard CAS: 1255939-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255939-58-2
Multi CAS
No
Molecular Formula
C7H5BrClN3
Molecular Weight
246.490000
Exact Mass
244.935540
SMILES
CN1C=C(C2=C1C(=NC=N2)Cl)Br
InChI
InChI=1S/C7H5BrClN3/c1-12-2-4(8)5-6(12)7(9)11-3-10-5/h2-3H,1H3
InChIKey
HCTVKWPEVANMLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
51.22
TPSA
30.71

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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