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CAS 114856-91-6 benzyl 2-methyl-1-oxopropan-2-ylcarbamate molecular structure lightbox
CAS RN: 114856-91-6

benzyl 2-methyl-1-oxopropan-2-ylcarbamate

  • Product code: SSC-014571
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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 114856-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

114856-91-6 / benzyl N-(2-methyl-1-oxopropan-2-yl)carbamate

BENZYL N-(2-METHYL-1-OXOPROPAN-2-YL)CARBAMATE | (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester | Carbamic acid, N-(1,1-dimethyl-2-oxoethyl)-, phenylmethyl ester

Standard CAS: 114856-91-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114856-91-6
Multi CAS
Yes
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CC(C)(C=O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO3/c1-12(2,9-14)13-11(15)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKey
DNFWFQPRWSKKDA-UHFFFAOYSA-N
Synonyms
BENZYL N-(2-METHYL-1-OXOPROPAN-2-YL)CARBAMATE (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester Carbamic acid, N-(1,1-dimethyl-2-oxoethyl)-, phenylmethyl ester MFCD12031806 Benzyl (2-methyl-1-oxopropan-2-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.91
TPSA
55.4

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
1.6
Consensus LogP
1.72
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.73

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
1.5

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