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CAS 120157-94-0 tert-butyl 4-methoxybenzylcarbamate molecular structure lightbox
CAS RN: 120157-94-0

tert-butyl 4-methoxybenzylcarbamate

  • Product code: SSC-020935
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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: 0.25g, 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 120157-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

120157-94-0 / tert-butyl N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl 4-methoxybenzylcarbamate | MFCD21105772 | tert-butyl N-[(4-methoxyphenyl)methyl]carbamate

Standard CAS: 120157-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120157-94-0
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)OC
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(15)14-9-10-5-7-11(16-4)8-6-10/h5-8H,9H2,1-4H3,(H,14,15)
InChIKey
OVAFZCTWIMXZLF-UHFFFAOYSA-N
Synonyms
tert-butyl 4-methoxybenzylcarbamate MFCD21105772 tert-butyl N-[(4-methoxyphenyl)methyl]carbamate tert-butyl (4-methoxybenzyl)carbamate SCHEMBL7652554

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.07
TPSA
47.56

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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