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CAS 864953-39-9 BMS-663068 Tris molecular structure lightbox
CAS RN: 864953-39-9

BMS-663068 Tris

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-195608
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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 864953-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

864953-39-9 / 2-amino-2-(hydroxymethyl)propane-1,3-diol;[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

Standard CAS: 864953-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864953-39-9
Multi CAS
No
Molecular Formula
C29H37N8O11P
Molecular Weight
704.600000
Exact Mass
704.231941
InChI
InChI=1S/C25H26N7O8P.C4H11NO3/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17;5-4(1-6,2-7)3-8/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38);6-8H,1-3,5H2
InChIKey
RRGJSMBMTOKHTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
20
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
6
Molar refractivity
170.5
TPSA
268.92

LogP / Solubility

WLOGP
-1.17
MLOGP
-0.97
XLogP3
-1.17
Consensus LogP
-1.1
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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