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CAS 136587-00-3 DI-T-BUTYL 4-[2-(T-BUTOXYCARBONYL)ETHYL]-4-NITROHEPTANEDICARBOXYLATE molecular structure lightbox
CAS RN: 136587-00-3

DI-T-BUTYL 4-[2-(T-BUTOXYCARBONYL)ETHYL]-4-NITROHEPTANEDICARBOXYLATE

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136587-00-3
  • Purity/Analytical Methods: >99.0%
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136587-00-3 / ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate

Standard CAS: 136587-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136587-00-3
Multi CAS
No
Molecular Formula
C22H39NO8
Molecular Weight
445.500000
Exact Mass
445.267567
SMILES
CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C22H39NO8/c1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9/h10-15H2,1-9H3
InChIKey
BPYKHOKOZSDHJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
114.96
TPSA
122.04

LogP / Solubility

WLOGP
4.37
MLOGP
3.87
XLogP3
3.4
Consensus LogP
3.88
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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