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CAS 13701-64-9 Calcium borate molecular structure lightbox
CAS RN: 13701-64-9

Calcium borate

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260119 1kg In stock Shanghai, Shandong Inquiry
Batchno.20250402 250g In stock Shanghai Inquiry
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  • Product code: starshine_CAS13701-64-9
  • Purity/Analytical Methods: >99.0%
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13701-64-9 / calcium oxido(oxo)borane

Standard CAS: 13701-64-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13701-64-9
Multi CAS
No
Molecular Formula
B2CaO4
Molecular Weight
125.700000
Exact Mass
125.960860
SMILES
B(=O)[O-].B(=O)[O-].[Ca+2]
InChI
InChI=1S/2BO2.Ca/c2*2-1-3;/q2*-1;+2
InChIKey
ILOKQJWLMPPMQU-UHFFFAOYSA-N

Physical Properties

Physical Description
Pellets or Large Crystals; Dry Powder, Other Solid; Other Solid; Liquid; Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
H-bond acceptors
4
Molar refractivity
18.63
TPSA
80.26

LogP / Solubility

WLOGP
-3.76
MLOGP
-3.32
XLogP3
-3.76
Consensus LogP
-3.61
Log S (ESOL)
1.75
Class (ESOL)
Highly soluble
Log S (Ali)
2.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.64
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)
-6.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H315 (38.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (69.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (38.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360FD: May damage fertility; May damage the unborn child [Danger Reproductive toxicity]
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 P203, P280, P318, P405, and P501

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