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CAS 190714-26-2 NIR-641 N-SUCCINIMIDYL ESTER* molecular structure lightbox
CAS RN: 190714-26-2

NIR-641 N-SUCCINIMIDYL ESTER*

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS190714-26-2
  • Purity/Analytical Methods: >99.0%
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190714-26-2 / (2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride

Standard CAS: 190714-26-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190714-26-2
Multi CAS
No
Molecular Formula
C37H44ClN3O4
Molecular Weight
630.200000
Exact Mass
629.302035
SMILES
CCN\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C.[Cl-]
InChI
InChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1
InChIKey
QNVXMFIPFKQFIP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
11
H-bond acceptors
5
Molar refractivity
173.76
TPSA
69.93

LogP / Solubility

WLOGP
4.05
MLOGP
3.61
XLogP3
4.05
Consensus LogP
3.9
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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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