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CAS 81028-96-8 Methyl Calcein Blue [Indicator for complexometry Copper] molecular structure lightbox
CAS RN: 81028-96-8

Methyl Calcein Blue [Indicator for complexometry Copper]

  • Product code: SSC-189622
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 81028-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

81028-96-8 / 2-[(7-hydroxy-4-methyl-2-oxochromen-6-yl)methyl-methylamino]acetic acid

Standard CAS: 81028-96-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81028-96-8
Multi CAS
Yes
Molecular Formula
C14H15NO5
Molecular Weight
277.270000
Exact Mass
277.095023
InChI
InChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)
InChIKey
KRMRPQPGZHQMDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.86
TPSA
90.98

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
-1.4
Consensus LogP
0.36
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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