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CAS 119973-54-5 Carbamic acid, 1-propenyl-, 1,1-dimethylethyl ester, (E)- (9CI) molecular structure lightbox
CAS RN: 119973-54-5

Carbamic acid, 1-propenyl-, 1,1-dimethylethyl ester, (E)- (9CI)

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Batchno.20250114 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS119973-54-5
  • Purity/Analytical Methods: >99.0%
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119973-54-5 / tert-butyl N-[(E)-prop-1-enyl]carbamate

(E)-tert-Butyl prop-1-en-1-ylcarbamate | Tert-butyl N-[(E)-prop-1-enyl]carbamate | Carbamic acid, 1-propenyl-, 1,1-dimethylethyl ester, (E)- (9CI)

Standard CAS: 119973-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119973-54-5
Multi CAS
Yes
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
C/C=C/NC(=O)OC(C)(C)C
InChI
InChI=1S/C8H15NO2/c1-5-6-9-7(10)11-8(2,3)4/h5-6H,1-4H3,(H,9,10)/b6-5+
InChIKey
FIZCCQCDGGYKLM-AATRIKPKSA-N
Synonyms
(E)-tert-Butyl prop-1-en-1-ylcarbamate Tert-butyl N-[(E)-prop-1-enyl]carbamate Carbamic acid, 1-propenyl-, 1,1-dimethylethyl ester, (E)- (9CI) (E)-t-Butyl prop-1-en-1-ylcarbamate tert-Butyl (E)-prop-1-en-1-ylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.18
TPSA
38.33

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
1.7
Consensus LogP
1.84
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.23

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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