CAS RN: 17068-95-0

Calcium borohydride

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  • Product code: starshine_CAS17068-95-0
  • Purity/Analytical Methods: >99.0%
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17068-95-0 / Calcium borohydride

Standard CAS: 17068-95-0 Multi CAS: No

Basic Information

CAS
17068-95-0
Multi CAS
No
Molecular Formula
B2Ca
Molecular Weight
61.700000
Exact Mass
61.981201
SMILES
[B-].[B-].[Ca+2]
InChI
InChI=1S/2B.Ca/q2*-1;+2
InChIKey
SKELNJYWRSBREH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
3
H-bond acceptors
2
Molar refractivity
17.26
TPSA
0.0000

LogP / Solubility

WLOGP
-1.14
MLOGP
-1.02
XLogP3
-1.14
Consensus LogP
-1.1
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
0.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
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)
-3.91

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P231+P232, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P370+P378, P402+P404, P403+P233, P405, and P501

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