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CAS 1637533-84-6 tert-butyl 2-(8-bromo-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate molecular structure lightbox
CAS RN: 1637533-84-6

tert-butyl 2-(8-bromo-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-071148
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1637533-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1637533-84-6 / tert-butyl 2-(8-bromo-7-methyl-2,6-dioxo-3H-purin-1-yl)acetate

Standard CAS: 1637533-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1637533-84-6
Multi CAS
No
Molecular Formula
C12H15BrN4O4
Molecular Weight
359.180000
Exact Mass
358.027670
SMILES
CC(C)(C)OC(=O)CN1C(=O)C2=C(NC1=O)N=C(N2C)Br
InChI
InChI=1S/C12H15BrN4O4/c1-12(2,3)21-6(18)5-17-9(19)7-8(15-11(17)20)14-10(13)16(7)4/h5H2,1-4H3,(H,15,20)
InChIKey
FHQFKKSKXIUGKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
79.14
TPSA
98.98

LogP / Solubility

WLOGP
0.53
MLOGP
0.48
XLogP3
1.3
Consensus LogP
0.77
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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