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CAS 380367-48-6 BODIPY 630/650-X NHS Ester (Succinimidyl Ester) molecular structure lightbox
CAS RN: 380367-48-6

BODIPY 630/650-X NHS Ester (Succinimidyl Ester)

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250908 1mg In stock Shanghai, Shandong Inquiry
Batchno.20250331 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS380367-48-6
  • Purity/Analytical Methods: >99.0%
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380367-48-6 / (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoate

Standard CAS: 380367-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380367-48-6
Multi CAS
Yes
Molecular Formula
BC33F2H31N4O6S
Molecular Weight
660.500000
Exact Mass
660.202542
InChI
InChI=1S/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)/b10-7+
InChIKey
TZBGLTNFAMQEEZ-JXMROGBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
1
Molar refractivity
173.13
TPSA
109.95

LogP / Solubility

WLOGP
5.03
MLOGP
4.48
XLogP3
5.03
Consensus LogP
4.85
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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