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CAS 1040352-40-6 2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT MONOHYDRATE molecular structure lightbox
CAS RN: 1040352-40-6

2-KETO-D-GLUCONIC ACID HEMICALCIUM SALT MONOHYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250304 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1040352-40-6
  • Purity/Analytical Methods: >99.0%
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1040352-40-6 / calcium;bis((3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate);hydrate

2-Keto-D-gluconic acid hemicalcium salt monohydrate | 2-Keto-D-gluconic acid hemicalcium salt hydrate | MFCD00149104

Standard CAS: 1040352-40-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1040352-40-6
Multi CAS
Yes
Molecular Formula
C12H20CaO15
Molecular Weight
444.360000
Exact Mass
444.042811
SMILES
C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O.C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O.O.[Ca+2]
InChI
InChI=1S/2C6H10O7.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-4,7-10H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+;;/m11../s1
InChIKey
LBTJSFDOKRLTMQ-LWDDDOIUSA-L
Synonyms
2-Keto-D-gluconic acid hemicalcium salt monohydrate 2-Keto-D-gluconic acid hemicalcium salt hydrate MFCD00149104 2-Keto-D-gluconic acid hemicalcium salt monohydrate, 99% D-Arabino-2-Hexulosonic acid calcium salt xhydrate

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
8
Molar refractivity
79.61
TPSA
307.74

LogP / Solubility

WLOGP
-10.44
MLOGP
-9.16
XLogP3
-10.44
Consensus LogP
-10.01
Log S (ESOL)
4.65
Class (ESOL)
Highly soluble
Log S (Ali)
4.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.92
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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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