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CAS 217196-57-1 1(3H)-Isobenzofuranone, 5-amino-3,3-dimethyl- molecular structure lightbox
CAS RN: 217196-57-1

1(3H)-Isobenzofuranone, 5-amino-3,3-dimethyl-

  • Product code: SSC-104659
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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, 5g, 0.1g
  • 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 217196-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

217196-57-1 / 5-amino-3,3-dimethyl-2-benzofuran-1-one

Standard CAS: 217196-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217196-57-1
Multi CAS
No
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
SMILES
CC1(C2=C(C=CC(=C2)N)C(=O)O1)C
InChI
InChI=1S/C10H11NO2/c1-10(2)8-5-6(11)3-4-7(8)9(12)13-10/h3-5H,11H2,1-2H3
InChIKey
GTUMWCCEYLGOMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.3
TPSA
52.32

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1
Consensus LogP
1.38
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-2.61

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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