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CAS 1787261-03-3 [4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1787261-03-3

[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-carbamic acid tert-butyl ester

  • Product code: SSC-079530
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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: ＞97%
  • 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 1787261-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1787261-03-3 / tert-butyl N-[4-(2-hydroxypropan-2-yl)phenyl]carbamate

Standard CAS: 1787261-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1787261-03-3
Multi CAS
No
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(C)(C)O
InChI
InChI=1S/C14H21NO3/c1-13(2,3)18-12(16)15-11-8-6-10(7-9-11)14(4,5)17/h6-9,17H,1-5H3,(H,15,16)
InChIKey
ZFUNXHSYOGKUQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.54
TPSA
58.56

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
2.2
Consensus LogP
2.78
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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