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42923-79-5 molecular structure
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7-nitro-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 69881
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
C1NCCc2ccc(cc12)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)CNCC2
InChI:
InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKey:
YPRWYZSUBZXORL-UHFFFAOYSA-N

Cite this record

CBID:69881 http://www.chembase.cn/molecule-69881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
7-nitro-1,2,3,4-tetrahydroisoquinoline
Synonyms
7-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
7-Nitro-1,2,3,4-tetrahydroisoquinoline
7-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
CAS Number
42923-79-5
MDL Number
MFCD07371494
MFCD04973400
PubChem SID
162035606
PubChem CID
6424833

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4626783  LogD (pH = 7.4) 0.0906602 
Log P 1.5114673  Molar Refractivity 48.9361 cm3
Polarizability 18.433535 Å3 Polar Surface Area 55.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.565 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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