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

• ChemBase ID: 130707
• Molecular Formular: C26H33N3O7
• Molecular Mass: 499.55612
• Monoisotopic Mass: 499.23185041
• SMILES: CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)CC=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.C=CCN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N(CC)CC
• InChI: InChI=1S/C22H27N3O.C4H6O6/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25;5-1(3(7)8)2(6)4(9)10/h4,7-9,11,13,16,20,23H,1,5-6,10,12,14H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,20-;1-,2-/m10/s1
• InChIKey: IZCAABQHJXKRFV-OWALFJHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid; (4R,7R)-N,N-diethyl-6-(prop-2-en-1-yl)-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
• IUPAC Traditional name: (4R,7R)-N,N-diethyl-6-(prop-2-en-1-yl)-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
• Synonyms: 6-Nor-6-allyllysergic acid diethylamide D-tartrate salt; 6-去甲-6-烯丙基麦角酸二乙酰胺 D-酒石酸盐

Database IDs

• CAS Number: 143547-79-9
• MDL Number: MFCD00168117
• PubChem SID: 162224985
• PubChem CID: 71308333

CALCULATED PROPERTIES

• Acid pKa: 17.017982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9259487
• LogD (pH = 7.4): 2.6003587
• Log P: 3.0127647
• Molar Refractivity: 107.8974 cm^3
• Polarizability: 42.164227 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - N5395

Linkage
LSD 类似物