(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 154007
• Molecular Formular: C27H35ClN2O7
• Molecular Mass: 535.029
• Monoisotopic Mass: 534.21327915
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(c(cc2C[C@H]1C(=O)O)OC)OC.Cl
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1
• InChIKey: JXRAXHBVZQZSIC-JKVLGAQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: moexipril hydrochloride
• Synonyms: (3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride; Moexipril hydrochloride; (3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid 盐酸盐; Moexipril 盐酸盐

Database IDs

• CAS Number: 82586-52-5
• MDL Number: MFCD00940481
• PubChem SID: 162248146
• PubChem CID: 54889

CALCULATED PROPERTIES

• Acid pKa: 3.462318
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1609751
• LogD (pH = 7.4): -0.08144003
• Log P: 1.5021217
• Molar Refractivity: 132.8822 cm^3
• Polarizability: 52.210068 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble32 mg/mL
• Apperance: powder

Safety Information

• RTECS: NW7174500
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 60
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H35N2O7Cl

DETAILS

Sigma Aldrich - M0821

Biochem/physiol Actions
Moexipril is an ACE-Inhibitor; Antihypertensive; Unlike other ACE inhibitors, prolongs QT interval leading to torsades de pointes and cardiad arrhythmia;