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CAS 191871-32-6 TERT-BUTYL 4-((METHOXYCARBONYL)METHYL)BENZYLCARBAMATE molecular structure lightbox
CAS RN: 191871-32-6

TERT-BUTYL 4-((METHOXYCARBONYL)METHYL)BENZYLCARBAMATE

  • Product code: SSC-089850
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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 191871-32-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

191871-32-6 / methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate

Standard CAS: 191871-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191871-32-6
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CC(=O)OC
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-10-12-7-5-11(6-8-12)9-13(17)19-4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKey
UWXLXTJZZNBYOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.24
TPSA
64.63

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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