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CAS 1391053-48-7 4-Amino-2-ethynylphenol molecular structure lightbox
CAS RN: 1391053-48-7

4-Amino-2-ethynylphenol

  • Product code: SSC-049256
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1391053-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Hong Kong Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry

1391053-48-7 / 4-amino-2-ethynylphenol

Standard CAS: 1391053-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391053-48-7
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
SMILES
C#CC1=C(C=CC(=C1)N)O
InChI
InChI=1S/C8H7NO/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5,10H,9H2
InChIKey
ADZVGKBJDDBXRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.45
TPSA
46.25

LogP / Solubility

WLOGP
0.96
MLOGP
0.83
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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