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CAS 131056-82-1 9H-FLUOREN-9-YL ISOCYANATE 95 molecular structure lightbox
CAS RN: 131056-82-1

9H-FLUOREN-9-YL ISOCYANATE 95

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Batchno.20250908 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS131056-82-1
  • Purity/Analytical Methods: >99.0%
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131056-82-1 / 9-isocyanato-9H-fluorene

Standard CAS: 131056-82-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131056-82-1
Multi CAS
No
Molecular Formula
C14H9NO
Molecular Weight
207.230000
Exact Mass
207.068414
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)N=C=O
InChI
InChI=1S/C14H9NO/c16-9-15-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H
InChIKey
ZCUDVRDYVSFUTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.84
TPSA
29.43

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
4.1
Consensus LogP
3.3
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
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
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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