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CAS 111081-10-8 TERT-BUTYL 1,3-BENZODIOXOL-4-YLCARBAMATE molecular structure lightbox
CAS RN: 111081-10-8

TERT-BUTYL 1,3-BENZODIOXOL-4-YLCARBAMATE

  • Product code: SSC-011964
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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 111081-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111081-10-8 / tert-butyl N-(1,3-benzodioxol-4-yl)carbamate

DTXSID80564635 | tert-Butyl 2H-1,3-benzodioxol-4-ylcarbamate | RefChem:383264

Standard CAS: 111081-10-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111081-10-8
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(C)(C)OC(=O)NC1=C2C(=CC=C1)OCO2
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-11(14)13-8-5-4-6-9-10(8)16-7-15-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
DMJXLFFMPQLTHE-UHFFFAOYSA-N
Synonyms
DTXSID80564635 tert-Butyl 2H-1,3-benzodioxol-4-ylcarbamate RefChem:383264 DTXCID90515411 tert-Butyl benzo[d][1,3]dioxol-4-ylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.42
TPSA
56.79

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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