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CAS 1836-22-2 Azocal A [for Calcium determination] molecular structure lightbox
CAS RN: 1836-22-2

Azocal A [for Calcium determination]

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260509 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTA0582
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1836-22-2 / trisodium;4-[(2-carboxyphenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate

Standard CAS: 1836-22-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1836-22-2
Multi CAS
No
Molecular Formula
C17H9N2Na3O9S2
Molecular Weight
518.400000
Exact Mass
517.944255
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C17H12N2O9S2.3Na/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKey
RBKBGHZMNFTKRE-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
1
Molar refractivity
96.9
TPSA
199.48

LogP / Solubility

WLOGP
-7.15
MLOGP
-6.26
XLogP3
-7.15
Consensus LogP
-6.85
Log S (ESOL)
1.42
Class (ESOL)
Highly soluble
Log S (Ali)
1.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.31
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (78%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (78%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (78%): 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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