1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
AlkaPlorer ID: AK291264
Synonym: 1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene, 6-tert-Butyl-3-methyl-2,4-dinitroanisole, 4-tert-Butyl-2,6-dinitro-3-methoxytoluene, Artificial musk ambrette, Musk ambrette
IUPAC Name: 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Structure
SMILES: COC1=C([N+](=O)[O-])C(C)=C([N+](=O)[O-])C=C1C(C)(C)C
InChI: InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChIKey: SUAUILGSCPYJCS-UHFFFAOYSA-N
Reference
Toxic amines and alkaloids from Acacia berlandieri
PubChem CID: 6753
CAS: 83-66-9
LOTUS: LTS0186083
NPASS: NPC40209
Source
Properties Information
Molecule Weight: 268.26899999999995
TPSA？: 95.51
MolLogP？: 3.1175200000000016
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Anthrax lethal factor | Potency | 12589.3 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 39810.7 | nM | None |
| Homo sapiens | Estrogen receptor alpha | Potency | 7079.5 | nM | None |
| Homo sapiens | HERG | Potency | 31622.8 | nM | None |
| Homo sapiens | Nuclear receptor ROR-gamma | Potency | 334.9 | nM | None |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 39810.7 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 56234.1 | nM | None |