3D Mol Similar

9-ACRIDINECARBOXYLIC ACID

Iupac Name：acridine-9-carboxylic acid

CAS No.: 5336-90-3

Molecular Weight：223.22676

Modify Date.: 2022-11-29 02:26

Introduction:

bright yellow to yellow-green crystalline powder

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1. Names and Identifiers

1.1 Name: 9-ACRIDINECARBOXYLIC ACID
1.2 Synonyms: 5-butyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid ethyl ester hydrochloride 9-CARBOXYACRIDINE acridine-9-carboxylic Acridine-9-carboxylic acid acridine-9-carboxylic acid5336-90-3 LABOTEST-BB LT00441228 MFCD00009734 Oxcarbazepine Impurity 21 VITAS-BB TBB000341

1.3 CAS No.: 5336-90-3

1.4 CID: 94721

1.5 Molecular Formula: C14H9NO2 (isomer)

1.6 Inchi: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)

1.7 InChkey: IYRYQBAAHMBIFT-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)O

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)O

2. Properties

2.1 Density: 1.366

2.1 Melting point: 290 °C (dec.)(lit.)

2.1 Boiling point: 480.4°Cat760mmHg

2.1 Refractive index: 1.756

2.1 Flash Point: 244.3°C

2.1 Precise Quality: 223.06300

2.1 PSA: 50.19000

2.1 logP: 3.08620

2.1 Chemical Properties: bright yellow to yellow-green crystalline powder 9-ACRIDINECARBOXYLIC ACIDSupplier

2.2 pKa: 0.72±0.30(Predicted)

2.3 StorageTemp: Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: S26

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Safety: Safty information about 9-Acridinecarboxylic acid (CAS NO.5336-90-3) is:
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
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
Hazard Note: Irritant

3.2 Specification: 9-Acridinecarboxylic acid , its cas register number is 5336-90-3. It also can be called NSC 386 ; acridine-9-carboxylic acid .It is a bright yellow to yellow-green crystalline powder.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. 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	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. 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/…if 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

5. NMR Spectrum

6. Synthesis Route

5336-90-3Total: 9 Synthesis Route

723-89-7 14 Suppliers

5336-90-3 34 Suppliers

Literatures:
Samai, Subhasis; Nandi, Ganesh C.; Singh, Pallavi; Gupta; Singh Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011 , vol. 50, # 4 p. 580 - 586
Yield: ~94%

885-23-4 8 Suppliers

5336-90-3 34 Suppliers

Literatures:
Chemische Berichte, , vol. 20, p. 1543
Yield: null

723-89-7 14 Suppliers

5336-90-3 34 Suppliers

578-95-0 96 Suppliers

Literatures:
Stolle et al. Journal fuer Praktische Chemie (Leipzig), 1930 , vol. <2>128, p. 1,23
Yield: null

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7. Precursor and Product

precursor:

68818-77-9

885-23-4

109392-90-7

723-89-7

502915-77-7

409109-11-1

7732-18-5

5326-19-2

product :

66074-67-7

109392-90-7

158749-37-2

824409-50-9

259222-02-1

5132-81-0

5132-82-1

719-54-0

52249-32-8

260-94-6

133844-20-9

578-95-0

8. Other Information

8.0 Mesh Entry Terms: ACA acridine cpd

8.1 Chemical Properties: bright yellow to yellow-green crystalline powder

9. Computational chemical data

Molecular Weight: 223.22676g/mol
Molecular Formula: C₁₄H₉NO₂
Compound Is Canonicalized: True
XLogP3-AA: 3.1
Exact Mass: 223.063328530
Monoisotopic Mass: 223.063328530
Complexity: 283
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 50.2
Heavy Atom Count: 17
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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx/AAAHgAACAAADAiBngAwyPIIEgCoAyTyTACCgCAlAiAImCEwbNgIJvLAlZGEcQhkwAHI2Qe8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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