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CAS 1243444-99-6 3-AMino-5-hydroxybenzonitrile molecular structure lightbox
CAS RN: 1243444-99-6

3-AMino-5-hydroxybenzonitrile

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Batchno.20251219 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1243444-99-6
  • Purity/Analytical Methods: >99.0%
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1243444-99-6 / 3-amino-5-hydroxybenzonitrile

Standard CAS: 1243444-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243444-99-6
Multi CAS
No
Molecular Formula
C7H6N2O
Molecular Weight
134.140000
Exact Mass
134.048013
SMILES
C1=C(C=C(C=C1N)O)C#N
InChI
InChI=1S/C7H6N2O/c8-4-5-1-6(9)3-7(10)2-5/h1-3,10H,9H2
InChIKey
FCYINOGGOHJKBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
37.23
TPSA
70.04

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
0.6
Consensus LogP
0.73
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-2.94

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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