[email protected]
CAS 111955-03-4 (S)-(1-Methyl-2-oxo-ethyl)-carbamic acid benzyl ester molecular structure lightbox
CAS RN: 111955-03-4

(S)-(1-Methyl-2-oxo-ethyl)-carbamic acid benzyl ester

  • Product code: SSC-012432
GET A QUOTE
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
Request Bulk Quote

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 111955-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111955-03-4 / benzyl N-[(2S)-1-oxopropan-2-yl]carbamate

Benzyl 1-methyl-2-oxoethylcarbamate | DTXSID90340265 | RefChem:328393

Standard CAS: 111955-03-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111955-03-4
Multi CAS
Yes
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
C[C@@H](C=O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H13NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKey
XTXJPZGMVKIPHE-VIFPVBQESA-N
Synonyms
Benzyl 1-methyl-2-oxoethylcarbamate DTXSID90340265 RefChem:328393 DTXCID10291346 benzyl N-(1-oxopropan-2-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.29
TPSA
55.4

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us