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CAS 1469277-96-0 Cy5.5 NHS ester molecular structure lightbox
CAS RN: 1469277-96-0

Cy5.5 NHS ester

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250429 1mg Out of stock 8-10 business days Inquiry
Batchno.20260515 5mg In stock Shanghai Inquiry
  • Product code: LINC928367
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1469277-96-0 / (2,5-dioxopyrrolidin-1-yl) 6-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate chloride

Standard CAS: 1469277-96-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1469277-96-0
Multi CAS
No
Molecular Formula
C44H46ClN3O4
Molecular Weight
716.300000
Exact Mass
715.317685
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC=CC=C4C(C5=C(N4CCCCCC(=O)ON6C(=O)CCC6=O)C=CC7=CC=CC=C75)(C)C)C.[Cl-]
InChI
InChI=1S/C44H46N3O4.ClH/c1-43(2)36(45(5)34-25-23-30-16-11-13-18-32(30)41(34)43)20-8-6-9-21-37-44(3,4)42-33-19-14-12-17-31(33)24-26-35(42)46(37)29-15-7-10-22-40(50)51-47-38(48)27-28-39(47)49;/h6,8-9,11-14,16-21,23-26H,7,10,15,22,27-29H2,1-5H3;1H/q+1;/p-1
InChIKey
SWLMDNMICOSZPR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
204.16
TPSA
69.93

LogP / Solubility

WLOGP
5.96
MLOGP
5.31
XLogP3
5.96
Consensus LogP
5.74
Log S (ESOL)
-7.66
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] 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, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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