3D Mol Similar

8-HYDROXYJULOLIDINE

CAS No.: 41175-50-2

Molecular Weight：189.258

Modify Date.: 2022-11-25 00:53

Introduction: pink to beige or brown fine crystalline powder View more+

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1. Names and Identifiers

1.1 Name: 8-HYDROXYJULOLIDINE
1.2 Synonyms: 1,2,3,5,6,7-Hexahydropyrido[3,2,1-ij]quinolin-8-ol 1H,5H-Benzo[ij]quinolizin-8-ol, 2,3,6,7-tetrahydro- 2,3,6,7-TETRAHYDRO-1H,5H-BENZO[IJ]QUINOLIZIN-8-OL 2,3,6,7-TETRAHYDRO-1H,5H-PYRIDO[3,2,1-IJ]QUINOLIN-8-OL 8-HYDROXY-2,3,6,7-TETRAHYDRO-1H,5H-BENZO[IJ]QUINOLIZINE 8-HydroxyIulolidineHCl 8-HYDROXYJULOLIDINE AKOS BBS-00000819

1.3 CAS No.: 41175-50-2

1.4 CID: 170474

1.5 EINECS(EC#): 255-247-9

1.6 Molecular Formula: C12H15NO (isomer)

1.7 Inchi: InChI=1S/C12H15NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h5-6,14H,1-4,7-8H2

1.8 InChkey: FOFUWJNBAQJABO-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CC2=C3C(=C(C=C2)O)CCCN3C1

1.10 Isomers Smiles: C1CC2=C3C(=C(C=C2)O)CCCN3C1

2. Properties

2.1 Density: 1.22

2.1 Melting point: 132-134 °C

2.1 Boiling point: 374.4°Cat760mmHg

2.1 Refractive index: 1.645

2.1 Flash Point: 213.5°C

2.1 Precise Quality: 189.11500

2.1 PSA: 23.47000

2.1 logP: 2.15600

2.1 Appearance: Light brown powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: pink to beige or brown fine crystalline powder 8-HYDROXYJULOLIDINESupplier

2.4 pKa: 11.25±0.20(Predicted)

2.5 Water Solubility: Soluble in water (partly), ethanol, chloroform, methanol, and acetone.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26-36
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 10

3.2 Specification: 1H,5H-Benzo[ij]quinolizin-8-ol,2,3,6,7-tetrahydro- , its cas register number is 41175-50-2. It also can be called 2,3,6,7-Tetrahydro-1H,5H-benzo(ij)quinolizin-8-ol ; and 8-Hydroxyjulolidine .
1H,5H-Benzo[ij]quinolizin-8-ol,2,3,6,7-tetrahydro- (CAS NO.41175-50-2) could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases. However, its hazardous polymerization has not been reported.

3.3 Toxicity: H,5H-Benzo[ij]quinolizin-8-ol,2,3,6,7-tetrahydro- (CAS NO.41175-50-2) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

41175-50-2Total: 4 Synthesis Route

536-90-3 75 Suppliers

41175-50-2 45 Suppliers

Literatures:
Debnath, Tushar; Maity, Partha; Lobo, Hyacintha; Singh, Balvant; Shankarling, Ganapati S.; Ghosh, Hirendra N. Chemistry - A European Journal, 2014 , vol. 20, # 12 p. 3510 - 3519
Yield: null

63468-83-7 1 Suppliers

41175-50-2 45 Suppliers

Literatures:
Gompel, Joseph Van; Schuster, Gary B. Journal of Organic Chemistry, 1987 , vol. 52, # 8 p. 1465 - 1468
Yield: ~65%

536-90-3 75 Suppliers

109-70-6 135 Suppliers

41175-50-2 45 Suppliers

Literatures:
Kauffman, Joel M.; Imbesi, Steven J.; Aziz, Mohammed Abdul Organic Preparations and Procedures International, 2001 , vol. 33, # 6 p. 603 - 613
Yield: ~53%

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7. Precursor and Product

precursor:

536-90-3

63468-83-7

109-70-6

591-27-5

product :

55804-67-6

194785-18-7

58336-35-9

216699-35-3

479-59-4

55804-65-4

63149-33-7

41267-76-9

8. Other Information

8.0 Manufacturing Info: 1H,5H-Benzo[ij]quinolizin-8-ol, 2,3,6,7-tetrahydro-: ACTIVE

8.1 Usage: 8-Hydroxyjulolidine is used as an intermediate in the preparation of aminocoumarins via microwave-accelerated Pechmann reaction. It is also employed as a starting material for coumarin C-ribosides.

9. Computational chemical data

Molecular Weight: 189.258g/mol
Molecular Formula: C₁₂H₁₅NO
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 189.115364102
Monoisotopic Mass: 189.115364102
Complexity: 218
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 23.5
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgAACAAADAzBmAQwxoMAAgCAAiRCQACCAAAhIAAIiAAOTIgIJiLCkZOEcAhmwBnI2AeQ0OMOIAACAgAKAABAAAQEABQAAAAAAAAAAA==

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11. Realated Product Infomation

63149-33-7 8-HYDROXYJULOLIDINE-9-ALDEHYDE

105847-59-4 8-HYDROXYJULOLIDINE-9-ALDEHYDE

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