(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride

• ChemBase ID: 131442
• Molecular Formular: C28H41ClN2O5
• Molecular Mass: 521.08854
• Monoisotopic Mass: 520.2704001
• SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1cc(c(c(c1)OC)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C.Cl
• InChI: InChI=1S/C28H40N2O5.ClH/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5;/h10-11,16-18,20H,9,12-15H2,1-8H3;1H/t28-;/m1./s1
• InChIKey: OKCRIUNHEQSXFD-LNLSOMNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride; 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride
• IUPAC Traditional name: (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride; galloβ hydrochloride
• Synonyms: (-)-Methoxyverapamil hydrochloride; D 600; (±)-Methoxyverapamil hydrochloride; (±)-α-[3-[(2-(3,4-二甲氧基苯基)乙基)甲氨基]丙基]-3,4,5-三甲氧基-α-(1-甲基乙基)苯乙腈 盐酸盐; 戈洛帕米; (±)-甲氧基维拉帕米 盐酸盐

Database IDs

• CAS Number: 36622-40-9; 16662-47-8
• MDL Number: MFCD00058000; MFCD00069306
• PubChem SID: 162225720; 24277852; 24896623
• PubChem CID: 71308442

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4670047
• LogD (pH = 7.4): 2.6300333
• Log P: 4.8855147
• Molar Refractivity: 139.1111 cm^3
• Polarizability: 54.058174 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Optical Rotation: [α]26/D -11.7°, c = 5.04 in ethanol(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - M118

Biochem/physiol Actions
Ca2+ channel (L-type) antagonist; active enantiomer of methoxyverapamil.
Caution
Photosensitive

Sigma Aldrich - M115

Biochem/physiol Actions
阻断 L 型 Ca2+ 通道

Sigma Aldrich - M5644

Biochem/physiol Actions
阻断 L 型 Ca2+ 通道