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CAS 1370440-28-0 (E)-N-((((9H-fluoren-9-yl)methoxy)carbonyl)oxy)-2-amino-2-oxoacetimidoyl cyanide molecular structure lightbox
CAS RN: 1370440-28-0

(E)-N-((((9H-fluoren-9-yl)methoxy)carbonyl)oxy)-2-amino-2-oxoacetimidoyl cyanide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1370440-28-0
  • Purity/Analytical Methods: >99.0%
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1370440-28-0 / [(2-amino-1-cyano-2-oxoethylidene)amino] 9H-fluoren-9-ylmethyl carbonate

Standard CAS: 1370440-28-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1370440-28-0
Multi CAS
No
Molecular Formula
C18H13N3O4
Molecular Weight
335.300000
Exact Mass
335.090606
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)ON=C(C#N)C(=O)N
InChI
InChI=1S/C18H13N3O4/c19-9-16(17(20)22)21-25-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,10H2,(H2,20,22)
InChIKey
WKXZMBNWSRJOEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
88.4
TPSA
114.77

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
3.1
Consensus LogP
2.49
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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