oxalic acid 2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(oxolan-2-ylmethyl)propanoate

• ChemBase ID: 104392
• Molecular Formular: C26H35NO7
• Molecular Mass: 473.5586
• Monoisotopic Mass: 473.24135247
• SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1c2ccccc2ccc1.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC
• InChI: InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: SSAJNPNVUYMUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid 2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(oxolan-2-ylmethyl)propanoate
• IUPAC Traditional name: naftidrofuryl; oxalic acid
• Synonyms: α-(1-Naphthylmethyl)-2-tetrahydrofuranpropionic acid diethylaminoethyl ester; Nafronyl oxalate salt; α-[1-Naphthylmethyl]-2-tetrahydrofuranpropionic acid diethylaminoethyl ester; NAFRONYL; 2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate oxalate; α-(1-萘基甲基)-2-四氢呋喃丙酸二乙氨基乙酯; 萘呋胺酯 草酸盐

Database IDs

• CAS Number: 3200-06-4
• EC Number: 221-703-0
• MDL Number: MFCD00079473
• PubChem SID: 162091046
• PubChem CID: 312915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4023602
• LogD (pH = 7.4): 3.0139227
• Log P: 4.5827613
• Molar Refractivity: 113.7688 cm^3
• Polarizability: 45.909866 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LU5805000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C24H33NO3 · C2H2O4

DETAILS

MP Biomedicals - 02155768

(α-[1-Naphthylmethyl]-2-tetrahydrofuranpropionic acid diethylaminoethyl ester) Oxalate Salt

Sigma Aldrich - N1391

Biochem/physiol Actions
Vasodilator