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CAS 1513469-96-9 2,3-Dihydroxybenzeneacetonitrile molecular structure lightbox
CAS RN: 1513469-96-9

2,3-Dihydroxybenzeneacetonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1513469-96-9
  • Purity/Analytical Methods: >99.0%
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1513469-96-9 / 2-(2,3-dihydroxyphenyl)acetonitrile

Standard CAS: 1513469-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1513469-96-9
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
C1=CC(=C(C(=C1)O)O)CC#N
InChI
InChI=1S/C8H7NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4H2
InChIKey
NURZSAZODHEGSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.09
TPSA
64.25

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

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