5937-29-1
1-ALPHA-H,5-ALPHA-H-TROPANIUM, 2-BETA-CARBOXY-3-BETA-HYDROXY-8-METHYL-, IODIDE, METHYL ESTER, BENZOATE
Name1-ALPHA-H,5-ALPHA-H-TROPANIUM, 2-BETA-CARBOXY-3-BETA-HYDROXY-8-METHYL-, IODIDE, METHYL ESTER, BENZOATE
1Identification
【Name】
1-ALPHA-H,5-ALPHA-H-TROPANIUM, 2-BETA-CARBOXY-3-BETA-HYDROXY-8-METHYL-, IODIDE, METHYL ESTER, BENZOATE
【CAS】
【MDL】
MFCD01677529
【English Synonyms】
【Formula】
C18 H24 N O4 . I
【MolWeight】
445.291
【Inchi】
InChI=1S/C18H24NO4.HI/c1-19(2)13-9-10-14(19)16(18(21)22-3)15(11-13)23-17(20)12-7-5-4-6-8-12;/h4-8,13-16H,9-11H2,1-3H3;1H/q+1;/p-1/t13-,14+,15-,16+;/m0./s1
【InChIKey】
InChIKey=NUJUJJCMBQWIFW-JRJWNBDDSA-M
【SMILES】
C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC)C.[I-]
【MOL File】
1-ALPHA-H,5-ALPHA-H-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-ALPHA-H,5-ALPHA-H-TROPANIUM, 2-BETA-CARBOXY-3-BETA-HYDROXY-8-METHYL-, IODIDE, METHYL ESTER, BENZOATE.cml