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CAS 1980063-31-7 4-[2-(Boc-amino)-3-hydroxy-1-phenylpropyl]phenol molecular structure lightbox
CAS RN: 1980063-31-7

4-[2-(Boc-amino)-3-hydroxy-1-phenylpropyl]phenol

  • Product code: SSC-093347
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1980063-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1980063-31-7 / tert-butyl N-[3-hydroxy-1-(4-hydroxyphenyl)-1-phenylpropan-2-yl]carbamate

Standard CAS: 1980063-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1980063-31-7
Multi CAS
No
Molecular Formula
C20H25NO4
Molecular Weight
343.400000
Exact Mass
343.178358
SMILES
CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C2=CC=C(C=C2)O
InChI
InChI=1S/C20H25NO4/c1-20(2,3)25-19(24)21-17(13-22)18(14-7-5-4-6-8-14)15-9-11-16(23)12-10-15/h4-12,17-18,22-23H,13H2,1-3H3,(H,21,24)
InChIKey
RPNZOSZEPAPBNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
96.64
TPSA
78.79

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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