79677-09-1
4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)
Name
4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)
Formula
4 C16 H17 N O4 . 2 C6 H10 O4 . H2 O
MolWeight
1459.55
1Identification
【Name】
4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1)
【CAS】
【MDL】
MFCD01747230
【English Synonyms】
【Formula】
4 C16 H17 N O4 . 2 C6 H10 O4 . H2 O
【MolWeight】
1459.55
【Inchi】
InChI=1S/4C16H17NO4.2C6H10O4.H2O/c4*1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;2*7-5(8)3-1-2-4-6(9)10;/h4*2-7,14,16-20H,8H2,1H3;2*1-4H2,(H,7,8)(H,9,10);1H2
【InChIKey】
InChIKey=DLZRHEOPTWERPY-UHFFFAOYSA-N
【SMILES】
COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.COc1cc(ccc1O)C2c3ccc(cc3C(CN2)O)O.C(CCC(=O)O)CC(=O)O.C(CCC(=O)O)CC(=O)O.O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:5
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4,6-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(4-HYDROXY-3-METHOXYPHENYL)-, HEXANEDIOATE, HYDRATE (4:2:1).cml
Quick Release
3-METHYL-N-[(3-METHYLPHENYL)METHYL]PIPERIDINE-2-CARBOXAMIDE
N-(1,4-DIOXAN-2-YLMETHYL)-3-METHYLPIPERIDINE-2-CARBOXAMIDE
4-ETHOXY-1-(3-METHYLPIPERIDINE-2-CARBONYL)PIPERIDINE
3-METHYL-N,N-BIS(2-METHYLPROPYL)PIPERIDINE-2-CARBOXAMIDE
N,3-DIMETHYL-N-[(2-METHYLPHENYL)METHYL]PIPERIDINE-2-CARBOXAMIDE
N-[2-(1-AMINOETHYL)PHENYL]-3-METHYLPYRIDINE-2-CARBOXAMIDE
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