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CAS 1201903-02-7 Ixazomib Impurity 1 molecular structure lightbox
CAS RN: 1201903-02-7

Ixazomib Impurity 1

  • Product code: SSC-021003
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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 1201903-02-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1201903-02-7 / 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]benzamide

Ixazomib Impurity 1 | 2,5-Dichloro-N-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]benzamide | 2,5-dichloro-N-(2-(((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)amino)-2-oxoethyl)benzamide

Standard CAS: 1201903-02-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1201903-02-7
Multi CAS
Yes
Molecular Formula
C24H33BCl2N2O4
Molecular Weight
495.200000
Exact Mass
494.191043
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CNC(=O)C4=C(C=CC(=C4)Cl)Cl
InChI
InChI=1S/C24H33BCl2N2O4/c1-13(2)8-20(25-32-19-10-14-9-18(23(14,3)4)24(19,5)33-25)29-21(30)12-28-22(31)16-11-15(26)6-7-17(16)27/h6-7,11,13-14,18-20H,8-10,12H2,1-5H3,(H,28,31)(H,29,30)/t14-,18-,19+,20-,24-/m0/s1
InChIKey
CGUIBVMGUKXODV-OPKBTAHXSA-N
Synonyms
Ixazomib Impurity 1 2,5-Dichloro-N-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]benzamide 2,5-dichloro-N-(2-(((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)amino)-2-oxoethyl)benzamide 2,5-Dichloro-N-[2-[[(1R)-1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-benzamide Ixazomib Impurity N1

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
130.29
TPSA
76.66

LogP / Solubility

WLOGP
4.52
MLOGP
4.01
XLogP3
4.52
Consensus LogP
4.35
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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