(3S,4aR,6R,8aR)-6-[2-(2H-Tetrazol-5-Yl)Ethyl]-1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline-3-Carboxylic Acid
[CAS# 150131-78-5]

Identification

• Name: (3S,4aR,6R,8aR)-6-[2-(2H-Tetrazol-5-Yl)Ethyl]-1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline-3-Carboxylic Acid
• Synonyms: (3S,4Ar,6R,8Ar)-6-[2-(2H-1,2,3,4-Tetrazol-5-Yl)Ethyl]-1,2,3,4,4A,5,6,7,8,8A-Decahydroisoquinoline-3-Carboxylic Acid; Ly293558; 3-Isoquinolinecarboxylic Acid, Decahydro-6-(2-(1H-Tetrazol-5-Yl)Ethyl)-, (3S,4Ar,6R,8Ar)-
• Molecular Formula: C₁₃H₂₁N₅O₂
• Molecular Weight: 279.34
• CAS Registry Number: 150131-78-5 (154652-83-2)
• SMILES: [C@@H]13[C@@H](CC[C@@H](C1)CCC2=N[NH]N=N2)CN[C@@H](C3)C(O)=O
• InChI: 1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1
• InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N

Properties

• Density: 1.253g/cm³ (Cal.)
• Boiling point: 527.313°C at 760 mmHg (Cal.)
• Flash point: 272.71°C (Cal.)