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Amlodipine structure
Amlodipine structure

Amlodipine

Iupac Name:3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CAS No.:88150-42-9
Molecular Weight:408.8759
Introduction: Amlodipine, 2-[, for the treatment of hypertension. Amlodipineis also marketed as a combination therapy with atorvastatinunder the tradename Norvasc for the management of highcholesterol and high blood pressure.
1. Names and Identifiers
1.1 Name
Amlodipine
1.2 Synonyms

(R)-3-ethyl 5-methyl 2 3,5-pyridinedicarboxylicacid,1,4-dihydro-2-((2-aminoethoxy)methyl)-4-(2-chlor 3-ethyl5-methylester AMLODIPINE AMLODIPINE BASE Amlodipine base (crystalline) LOTREL methyl ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate UK-48340

1.3 CAS No.
88150-42-9
1.4 CID
2162
1.5 EINECS(EC#)
618-119-7
1.6 Molecular Formula
C20H25ClN2O5 (isomer)
1.7 Inchi
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
1.8 InChkey
HTIQEAQVCYTUBX-UHFFFAOYSA-N
1.9 Canonical Smiles
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
1.10 Isomers Smiles
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
2. Properties
3.1 Density
1.227
3.2 Melting Point
178-179℃
3.3 Boiling Point
527.2 °C at 760 mmHg
3.4 Vapour
1.19X10-9 mm Hg at 25 deg C (est)
3.5 Flash Point
527.2 °C at 760 mmHg
3.6 Appearance
Yellow Solid
3.7 Chemical Properties
Yellow Solid
3.8 Color/Form
Yellow powder
3.9 Decomposition
Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx), sulfur oxides, hydrogen chloride gas. /Amlodipine besylate/
3.10 pKa
pKa 8.6 (Uncertain)
3.11 Stability
Stable under recommended storage conditions. /Amlodipine besylate/
3.12 StorageTemp
-20°C Freezer
3.13 Water Solubility
Water solubility: 75.3 mg/L
3. Use and Manufacturing
4.1 Definition
ChEBI: A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina.
4.2 General Description
Amlodipine, 2-[, for the treatment of hypertension. Amlodipineis also marketed as a combination therapy with atorvastatinunder the tradename Norvasc for the management of highcholesterol and high blood pressure.
4.3 Safety Profile
Human systemic effects. Whenheated to decomposition it emits toxic vapors of NOx andCl-. Amlodipine Preparation Products And Raw materials Raw materials
4.4 Storage
Ambient temperatures.
4.5 Usage
A dihydropyridine calcium channel blocker; activity resides mainly in the (-)-isomer.
4. Safety and Handling
5.1 HazardClass
IRRITANT
5.2 Specification

The Amlodipine with the cas number 88150-42-9, is also called (1)3-Ethyl-5-methyl ( -)-2-((2-aminoethoxy)methyl)-4-(2-chlorphenyl)-1,4-dihydro-6-methyl-3,5-pyridindicarboxylat ; (2)3-Ethyl-5-methyl ( -)-2-((2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate ; (3) Amlocard ; (4) Amlodipine ; (5) Amlodipino ; (6) Amlodipinum ; (7) Amlodis ; (8) Amlor ; (9) Coroval ; (10) Lipinox ; (11) Norvasc. It belongs to the following product categories: (1)Active Pharmaceutical Ingredients; (2)Dihydropyridine Class Chemicals; (3)Intermediates & Fine Chemicals; (4)Pharmaceuticals; (5)Calcium channel

Properties of Amlodipine are: (1)ACD/LogP: 4.16 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.23 ; (4)ACD/LogD (pH 7.4): 2.64 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 26.11 ; (7)ACD/KOC (pH 5.5): 5.14 ; (8)ACD/KOC (pH 7.4): 133.65 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 11 ; (12)Polar Surface Area: 68.31??2 ; (13)Index of Refraction: 1.545 ; (14)Molar Refractivity: 105.41 cm3 ; (15)Molar Volume: 333 cm3 ; (16)Polarizability: 41.79 ×10-24cm3 ; (17)Surface Tension: 44.4 dyne/cm ; (18)Density: 1.227 g/cm3 ; (19)Flash Point: 272.6 °C ; (20)Enthalpy of Vaporization: 80.17 kJ/mol ; (21)Boiling Point: 527.2 °C at 760 mmHg ; (22)Vapour Pressure: 3.34E-11 mmHg at 25°C

The Amlodipine appears to be Yellow Solid. It is used as an anti-hypertensive and in the treatment of angina because it is a long-acting calcium channel blocker. Seemimg Like other calcium channel blockers, Amlodipine reduce blood pressure by relaxing the smooth muscle in the arterial wall, decreasing peripheral resistance. Besides, it increases blood flow to the heart muscle in angina. Adverse effcts include common headache, fatigue, insomnia, edema, abdominal pain, nausea, dizziness, palpitation and red face. Rare rash, itching, expiratory dyspnea, muscle spasm and indigestion. Rarely have myocardial infarction and chest. It can have edema, headache, dizziness, weakness, etc.

The Amlodipine can react with nicotinic acid to obtain 4-(2-chloro-phenyl)-2-methyl-6-{2-[(pyridine-3-carbonyl)-amino]-ethoxymethyl}-1,4-dihydro-pyridine-3,5-dicarboxylic acid 5-ethyl ester 3-methyl ester.
Reaction condition is CH2Cl2 as solvent under ambient temperature for 16 hour(s). Yield is 57 %.
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You can still convert the following datas into molecular structure :
1. SMILES: Clc1ccccc1C2C(=C(/N/C(=C2/C(=O)OCC)COCCN)C)\C(=O)OCCopyCopied
2. InChI:?InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

The Amlodipine toxic data can be showed in the following sheet.
?

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo oral 400ug/kg (0.4mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION American Journal of Emergency Medicine. Vol. 18, Pg. 581, 2000.
women LDLo oral 1400ug/kg (1.4mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Journal of Toxicology, Clinical Toxicology. Vol. 33, Pg. 253, 1995.
women TDLo oral 600ug/kg/3D-I (0.6mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BLOOD: HEMORRHAGE

BLOOD: THROMBOCYTOPENIA
Annals of Pharmacotherpy. Vol. 33, Pg. 1126, 1999.

5.3 Toxicity
TDLo orl-chd: 400 mg/kg:BPR AJEMEN 18,581,2000
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H318 Causes serious eye damage

H373 May cause damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:408.8759g/mol
  • Molecular Formula:C20H25ClN2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:408.1451996
  • Monoisotopic Mass:408.1451996
  • Complexity:647
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:99.9
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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