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CAS 105678-25-9 Carbamic acid, propyl-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 105678-25-9

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

  • Product code: SSC-007397
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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 105678-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

105678-25-9 / tert-butyl N-propylcarbamate

tert-Butyl propylcarbamate | DTXSID70557576 | RefChem:383837

Standard CAS: 105678-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105678-25-9
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C8H17NO2/c1-5-6-9-7(10)11-8(2,3)4/h5-6H2,1-4H3,(H,9,10)
InChIKey
VBUWHAJDOUIJMV-UHFFFAOYSA-N
Synonyms
tert-Butyl propylcarbamate DTXSID70557576 RefChem:383837 DTXCID40508358 tert-butyl N-propylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.53
TPSA
38.33

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.33

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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