1,2,3,4-Tetrahydroquinoline-6-carboxylic acid

HCID 2779641
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Basic information

CAS
5382-49-0
Standard SMILES
O=C(O)c1ccc2c(c1)CCCN2
InChIKey
ARNALYPZOYPNAF-UHFFFAOYSA-N
Molecular formula
C10H11NO2
Average molar mass
177.2 g/mol
Monoisotopic mass
177.07897859

Names & identifiers

Preferred name
1,2,3,4-Tetrahydroquinoline-6-carboxylic acid
IUPAC
1,2,3,4-tetrahydroquinoline-6-carboxylic acid
English name
1,2,3,4-Tetrahydro-6-quinolinecarboxylic acid
Molecular formula
C10H11NO2
Molecular weight
177.2

Names & synonyms

5382-49-01,2,3,4-Tetrahydroquinoline-6-carboxylic acidDTXSID80381480RefChem:214519DTXCID50332505803-929-71,2,3,4-tetrahydro-6-quinolinecarboxylic acidMFCD009570871,2,3,4-tetrahydro-quinoline-6-carboxylic acid6-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-Maybridge3_004537Oprea1_120515
Show more names
6-Carboxy-1,2,3,4-tetrahydroquinolineTetrahydroquinoline-6-carboxylic acid1,2,3,4-Tetrahydro-6-quinolinecarboxylic1,2,3,4-Tetrahydro-6-quinolinecarboxylicAci1,2,3,4-Tetrahydroquinoline-6-carboxylic acid 95+%
SCHEMBL45202MLS000850631orb2802575CHEMBL1507634SCHEMBL29673258ARNALYPZOYPNAF-UHFFFAOYSA-NHMS1443O05HMS2797F07

Database identifiers

CAS
5382-49-0
PubChem CID
2779641
DTXSID
DTXSID80381480
ChEMBL
CHEMBL1507634
EC Number
803-929-7
Nikkaji
J2.035.209D

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
49.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

Solubility>26.6 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
168 °C · 168 °C
Boiling point
382.6 · 382.6±31.0 °C(Predicted)
Density
1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
pka
4.96 · 4.96±0.20(Predicted)
Appearance
Off-white to yellow Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95%)

Safety data

hs_code
2933499090
risk_code
25
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi,T
hazard_note
Irritant

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Suppliers62 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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