[email protected]
CAS 1011-39-8 3-phenylisoxazole-5-carbonitrile molecular structure lightbox
CAS RN: 1011-39-8

3-phenylisoxazole-5-carbonitrile

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250825 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1011-39-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1011-39-8 / 3-phenyl-1,2-oxazole-5-carbonitrile

3-phenylisoxazole-5-carbonitrile | 3-PHENYL-1,2-OXAZOLE-5-CARBONITRILE | 5-Isoxazolecarbonitrile, 3-phenyl-

Standard CAS: 1011-39-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1011-39-8
Multi CAS
No
Molecular Formula
C10H6N2O
Molecular Weight
170.170000
Exact Mass
170.048013
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C#N
InChI
InChI=1S/C10H6N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H
InChIKey
RMNSZGAHSHABFP-UHFFFAOYSA-N
Synonyms
3-phenylisoxazole-5-carbonitrile 3-PHENYL-1,2-OXAZOLE-5-CARBONITRILE 5-Isoxazolecarbonitrile, 3-phenyl- BAA01139 DB-204773

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
46.65
TPSA
49.82

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us