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CAS 120157-98-4 Carbamic acid, acetyl-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 120157-98-4

Carbamic acid, acetyl-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-020939
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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: 5g
  • 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 120157-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

120157-98-4 / tert-butyl N-acetylcarbamate

tert-Butyl acetylcarbamate | Tert-butyl N-acetylcarbamate | MFCD11977691

Standard CAS: 120157-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120157-98-4
Multi CAS
Yes
Molecular Formula
C7H13NO3
Molecular Weight
159.180000
Exact Mass
159.089543
SMILES
CC(=O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C7H13NO3/c1-5(9)8-6(10)11-7(2,3)4/h1-4H3,(H,8,9,10)
InChIKey
WUPPVCVLOXKYBQ-UHFFFAOYSA-N
Synonyms
tert-Butyl acetylcarbamate Tert-butyl N-acetylcarbamate MFCD11977691 n-boc-acetamide Carbamic acid, acetyl-, 1,1-dimethylethyl ester (9CI)

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.05
TPSA
55.4

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
0.7
Consensus LogP
0.9
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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