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115955-90-3 molecular structure
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1,2,3,4-tetrahydroisoquinolin-5-amine

ChemBase ID: 139592
Molecular Formular: C9H12N2
Molecular Mass: 148.20498
Monoisotopic Mass: 148.10004839
SMILES and InChIs

SMILES:
c1cc2c(c(c1)N)CCNC2
Canonical SMILES:
Nc1cccc2c1CCNC2
InChI:
InChI=1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
InChIKey:
ZSHCQIHYOFRGNI-UHFFFAOYSA-N

Cite this record

CBID:139592 http://www.chembase.cn/molecule-139592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroisoquinolin-5-amine
IUPAC Traditional name
1,2,3,4-tetrahydroisoquinolin-5-amine
Synonyms
1,2,3,4-Tetrahydro-5-aminoisoquinoline
5-Amino-1,2,3,4-tetrahydroisoquinoline
5-AMINO-1,2,3,4-TETRAHYDROISOQUINOLINE
1,2,3,4-四氢-5-氨基异喹啉
5-氨基-1,2,3,4-四氢异喹啉
CAS Number
115955-90-3
MDL Number
MFCD02684185
PubChem SID
24881654
162233840
PubChem CID
16217499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4221644  LogD (pH = 7.4) -1.2533894 
Log P 0.7425572  Molar Refractivity 47.316 cm3
Polarizability 17.727253 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-155 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 596825 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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