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CAS 80909-96-2 TERT-BUTYL N-[3-(TOSYLOXY)PROPYL]CARBAMATE molecular structure lightbox
CAS RN: 80909-96-2

TERT-BUTYL N-[3-(TOSYLOXY)PROPYL]CARBAMATE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250922 1g In stock Shanghai Inquiry
Batchno.20250508 250mg In stock Shanghai Inquiry
Batchno.20250402 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS80909-96-2
  • Purity/Analytical Methods: >99.0%
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80909-96-2 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 4-methylbenzenesulfonate

Standard CAS: 80909-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80909-96-2
Multi CAS
No
Molecular Formula
C15H23NO5S
Molecular Weight
329.400000
Exact Mass
329.129694
InChI
InChI=1S/C15H23NO5S/c1-12-6-8-13(9-7-12)22(18,19)20-11-5-10-16-14(17)21-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,16,17)
InChIKey
KLKKIENVIGQBAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.17
TPSA
81.7

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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