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CAS 114084-78-5 Ibandronic acid molecular structure lightbox
CAS RN: 114084-78-5

Ibandronic acid

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  • Product code: starshine_CAS114084-78-5
  • Purity/Analytical Methods: >99.0%
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114084-78-5 / [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid

Ibandronic Acid | Ibandronate | Bondenza

Standard CAS: 114084-78-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114084-78-5
Multi CAS
Yes
Molecular Formula
C9H23NO7P2
Molecular Weight
319.230000
Exact Mass
319.094976
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
Synonyms
Ibandronic Acid Ibandronate Bondenza Iasibon {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

Physical Properties

Melting Point
113-115
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
5
Molar refractivity
70.68
TPSA
138.53

LogP / Solubility

WLOGP
0.5
MLOGP
0.45
XLogP3
-4.1
Consensus LogP
-1.05
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-4.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (95.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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