(2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide

• ChemBase ID: 131185
• Molecular Formular: C24H31N3O7
• Molecular Mass: 473.51884
• Monoisotopic Mass: 473.21620035
• SMILES: CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)O)O.CCN(C(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
• InChI: InChI=1S/C20H25N3O.C4H6O6/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;5-1(3(7)8)2(6)4(9)10/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,18-;1-,2-/m10/s1
• InChIKey: HQMPRARIZOUKRO-JDQBHMBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide; (2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
• IUPAC Traditional name: (4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide; D-tartaric acid; D-tartaric acid; lysergic acid diethylamide
• Synonyms: D-Lysergic acid diethylamide (+)-tartrate salt; Delysid; 麦角二乙胺; D-麦角酸二乙酰胺 (+)-酒石酸盐

Database IDs

• EC Number: 200-033-2
• MDL Number: MFCD00153825
• PubChem SID: 162225463
• PubChem CID: 208570

CALCULATED PROPERTIES

• Acid pKa: 17.018362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15770875
• LogD (pH = 7.4): 1.6029848
• Log P: 2.281515
• Molar Refractivity: 98.7347 cm^3
• Polarizability: 38.704967 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KE4100000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-40
• Safety Statements: 22-28-36-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H351
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350; P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Empirical Formula (Hill Notation): C20H25N3O · C4H6O6

DETAILS

Sigma Aldrich - L114

Physical form
0.1mg/ml 溶于 0.2% 氯化钠