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CAS 1000998-59-3 BMS-687453 molecular structure lightbox
CAS RN: 1000998-59-3

BMS-687453

Product Availability

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9 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250223 5mg / 25mg / 100mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250718 100mg In stock Shanghai Inquiry
Batchno.20260516 10mg In stock Shanghai Inquiry
Batchno.20250201 1g Out of stock Inquiry
Batchno.20250729 1mg In stock Shanghai Inquiry
Batchno.20251119 250mg In stock Shanghai Inquiry
Batchno.20250707 25mg In stock Shanghai Inquiry
Batchno.20260607 50mg In stock Shanghai Inquiry
Batchno.20250729 5mg In stock Shanghai Inquiry
  • Product code: SSC-000425
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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: 0.25g
  • 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 1000998-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry

1000998-59-3 / 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

BMS-687453 | 1000998-59-3 | BMS 687453

Standard CAS: 1000998-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000998-59-3
Multi CAS
No
Molecular Formula
C22H21ClN2O6
Molecular Weight
444.900000
Exact Mass
444.108814
SMILES
CC1=C(N=C(O1)C2=CC=C(C=C2)Cl)COC3=CC=CC(=C3)CN(CC(=O)O)C(=O)OC
InChI
InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKey
UJIBXDMNCMEJAY-UHFFFAOYSA-N
Synonyms
BMS-687453 1000998-59-3 BMS 687453 Glycine, N-[[3-[[2-(4-chlorophenyl)-5-methyl-4-oxazolyl]methoxy]phenyl]methyl]-N-(methoxycarbonyl)- 39TL5L7XDX

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.91
TPSA
102.1

LogP / Solubility

WLOGP
4.54
MLOGP
4.02
XLogP3
3.8
Consensus LogP
4.12
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

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)
-2.21

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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