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CAS 1234570-45-6 tert-butyl N-(3-hydroxyphenyl)-N-methylcarbamate molecular structure lightbox
CAS RN: 1234570-45-6

tert-butyl N-(3-hydroxyphenyl)-N-methylcarbamate

  • Product code: SSC-027134
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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 1234570-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1234570-45-6 / tert-butyl N-(3-hydroxyphenyl)-N-methylcarbamate

Standard CAS: 1234570-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234570-45-6
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
CC(C)(C)OC(=O)N(C)C1=CC(=CC=C1)O
InChI
InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13(4)9-6-5-7-10(14)8-9/h5-8,14H,1-4H3
InChIKey
AOEYIWSHRFMESO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.74
TPSA
49.77

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.12

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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