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CAS 2629316-12-5 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2629316-12-5

INDEX NAME NOT YET ASSIGNED

Product Availability

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6 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250116 10g In stock Shenzhen Inquiry
Batchno.20250303 1g In stock Shanghai Inquiry
Batchno.20260323 1g / 5g / 10g Out of stock 8-10 business days Inquiry
Batchno.20260330 250mg In stock Shanghai Inquiry
Batchno.20250331 25g Out of stock Inquiry
Batchno.20260129 5g In stock Shanghai Inquiry
  • Product code: SSC-123653
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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 2629316-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2629316-12-5 / tert-butyl N-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]carbamate

Standard CAS: 2629316-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2629316-12-5
Multi CAS
No
Molecular Formula
C14H16BrN3O3
Molecular Weight
354.200000
Exact Mass
353.037500
SMILES
CC(C)(C)OC(=O)NCC1=NNC(=O)C2=C1C=C(C=C2)Br
InChI
InChI=1S/C14H16BrN3O3/c1-14(2,3)21-13(20)16-7-11-10-6-8(15)4-5-9(10)12(19)18-17-11/h4-6H,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKey
PMGDPPVETPIDBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.14
TPSA
84.08

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

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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