3,4-Dihydroisoquinoline

HCID 76705CAS 3230-65-7
Substructure searchFind similar structures

Basic information

Standard SMILES
C1=NCCc2ccccc21
InChIKey
NKSZCPBUWGZONP-UHFFFAOYSA-N
Molecular formula
C9H9N
Average molar mass
131.17 g/mol
Monoisotopic mass
131.07349929

Overview

structure in first source

Names & identifiers

Preferred name
3,4-Dihydroisoquinoline
IUPAC
3,4-dihydroisoquinoline
English name
3,4-Dihydroisoquinoline
Molecular formula
C9H9N
Molecular weight
131.17

Names & synonyms

3,4-Dihydroisoquinoline3230-65-72K2ZCG3PSZG 1616NSC-3007DTXSID20186037G-1616RefChem:91123DTXCID30108528221-769-0Isoquinoline, 3,4-dihydro-3,4-dihydro-isoquinoline
Show more names
AKOS 213-2523,4-DihydroisoquinoL4-DIHYDROISOQUINOLINE3,4-Dihydroisoquinoline ,97%3,4-Dihydroisoquinoline >=97.5% (GC)3,4-DIHYDROISOQUINOLINE ISO 9001：2015 REACH
MFCD00033714Isoquinoline,4-dihydro-EINECS 221-769-0UNII-2K2ZCG3PSZSCHEMBL56690NSC3007NSC 3007AKOS015840990

Database identifiers

CAS
3230-65-7
PubChem CID
76705
DTXSID
DTXSID20186037
UNII
2K2ZCG3PSZ
EC Number
221-769-0
Nikkaji
J262.336F

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
12.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
251 · 251-254℃
Boiling point
241.8 · 241.8±20.0℃ (760 Torr)
Density
1.05 · 1.05±0.1 g/cm3 (20 ºC 760 Torr)
refractive index
1.6041 · 1.6041 (589.3 nm 30℃)
Flash point
91.6 · 91.6±22.6℃
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk
3
ridadr
UN 2811 6.1 / PGII
risk_code
22-24-36/38
Signal word
Danger
Symbol(GHS)
GHS06
hazard_code
T

Chemistry & industry

Applications · 2 items

Uses3,4-Dihydroisoquinoline is derived from 1,2,3,4-Tetrahydroisoquinoline (T293820), which is used as a reagent in the preparation of 4-(1,2,4-oxadiazol-5-yl)piperidine-1-carboxamides as antiproliferative tubulin inhibitors.

Uses3,4-Dihydroisoquinoline can be used as a reactant to synthesize: 5,6-Dihydro-8H-isoquino[1,2-b]quinazolin-8-one by decarboxylative cyclization reaction with isatoic anhydride using tetrabutylammonium iodide (TBAI). 1-naphtholyl tetrahydroisoquinoline by aza-Friedel-Crafts reaction with various naphthols. 3,4-dihydroisoquinoline pseudo bases, which are employed as starting materials for the preperation of 3-benzazepine derivatives.

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

56 records
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Linked notes

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