{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

Basic Information

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CAS Number

114084-78-5

Molecular Formula

C9H23NO7P2

Molecular Weight

319.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Agricultural Chemicals Pesticides Insecticides

Basic Physical Properties

Melting Point

84°C

Boiling Point

587.8°C at 760 mmHg

SMILES

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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

LogP

0.4999999999999996

Topological Polar Surface Area

138.53 Å²

Hydrogen Bond Donor/Acceptor

5 / 8

Complexity

342

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

DTXSID5048340
HMS2090A13
Ibandronic Acid
J-003052
SCHEMBL9183
BFQ
Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-
Bisphosphonate 2
UMD7G2653W
(1-Hydroxy-3-(methylpentylamino)propylidene)diphosphonic acid
IBANDRONIC ACID [MI]
IBANDRONIC ACID [EMA EPAR]
MPBVHIBUJCELCL-UHFFFAOYSA-N
NSC 722623
IBANDRONIC ACID [WHO-DD]
DB00710
NS00014340
C9H23NO7P2
AC-521
Bondenza
[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid
FT-0670253
UNII-UMD7G2653W
NSC-722623
Q166825
Ibandronate
Ibandronic Acid Accord
SR-05000001496
acide ibandronique
IBANDRONATE [VANDF]
MFCD00868772

MDL Number

MFCD00868772

Customs Code

2931900090

FAQ

What are the physical and chemical properties of (1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid (CAS: 114084-78-5)?

(1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid is a colorless crystalline compound with a molecular weight of approximately 312.27 g/mol. It has a low solubility in water and a high reactivity with amines and carboxylic acids. This compound is stable under normal laboratory conditions but should be stored in a cool, dry place and protected from moisture.

How is (1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid (CAS: 114084-78-5) typically synthesized?

(1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid is synthesized via a multi-step process involving the reaction of a phosphonic acid derivative with a primary amine. The synthesis typically requires catalysis and selective reagents to achieve high yield and purity. Detailed procedures can be found in relevant chemical literature.

What industries use (1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid (CAS: 114084-78-5)?

(1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid is used in various industries including pharmaceuticals, where it serves as a precursor for medicinal compounds, and in semiconductor manufacturing, where it is utilized as a dopant and etchant agent. It is also used in the production of certain sensors and polymers.

What precautions should be taken when handling (1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid (CAS: 114084-78-5)?

When handling (1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl)phosphonic acid, it is essential to use appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work within a fume hood to minimize exposure. Spills should be managed with caution using absorbent materials, and the area should be well-ventilated. Always consult the Material Safety Data Sheet (MSDS/SDS) for specific safety information and emergency procedures.