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CAS 120157-93-9 TERT-BUTYL N-[(4-METHYLPHENYL)METHYL]CARBAMATE(WXC08693) molecular structure lightbox
CAS RN: 120157-93-9

TERT-BUTYL N-[(4-METHYLPHENYL)METHYL]CARBAMATE(WXC08693)

  • Product code: SSC-020934
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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 120157-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

120157-93-9 / tert-butyl N-[(4-methylphenyl)methyl]carbamate

tert-butyl 4-methylbenzylcarbamate | tert-butyl (4-methylbenzyl)carbamate | MFCD15176508

Standard CAS: 120157-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120157-93-9
Multi CAS
No
Molecular Formula
C13H19NO2
Molecular Weight
221.290000
Exact Mass
221.141579
SMILES
CC1=CC=C(C=C1)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H19NO2/c1-10-5-7-11(8-6-10)9-14-12(15)16-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
InChIKey
JFLBLOMGWDPLLB-UHFFFAOYSA-N
Synonyms
tert-butyl 4-methylbenzylcarbamate tert-butyl (4-methylbenzyl)carbamate MFCD15176508 Tert-butyl N-[(4-methylphenyl)methyl]carbamate N-Boc-1-(p-tolyl)methanamine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.25
TPSA
38.33

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
2.8
Consensus LogP
2.83
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.93

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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