1,1-Cyclobutanedicarboxylic acid

Iupac Name：cyclobutane-1,1-dicarboxylic acid

Molecular Weight：144.126

Modify Date.: 2022-11-29 03:13

Introduction: 1,1-Cyclobutanedicarboxylic Acid is used in the design, studies and structural model of antitumor dicycloplatin a clinical cancer drug. Hydrolysis mechanism of second-generation anticancer drug carboplatin. View more+

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1. Names and Identifiers

1.1 Name: 1,1-Cyclobutanedicarboxylic acid
1.2 Synonyms: 1,1-Cyclobutanedicar 1,1-cyclobutanetwo forMic acid 1,1-Dicarboxycyclobutane 1,1-Dicarboxylic acid cyclobutane 1-Carboxycyclobutanecarboxylic acid 1-Cyclobutanedicarboxylic acid Caboplatin IMpurity B (Cyclobutane-1,1-dicarboxylic acid) NSC 22073

1.3 CAS No.: 5445-51-2

1.4 CID: 2568

1.5 EINECS(EC#): 226-651-2

1.6 Molecular Formula: C6H8O4 (isomer)

1.7 Inchi: InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

1.8 InChkey: CCQPAEQGAVNNIA-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CC(C1)(C(=O)O)C(=O)O

1.10 Isomers Smiles: C1CC(C1)(C(=O)O)C(=O)O

2. Properties

2.1 Density: 1.534

2.1 Melting point: 157-161℃

2.1 Boiling point: 366.4 °C at 760 mmHg

2.1 Refractive index: 1.5800 (estimate)

2.1 Flash Point: 189.6 °C

2.1 Precise Quality: 144.04200

2.1 PSA: 74.60000

2.1 logP: 0.32590

2.1 Appearance: White crystallize

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white fine crystalline powder 1,1-Cyclobutanedicarboxylic acid Preparation Products And Raw materials Raw materials

2.4 Color/Form: White

2.5 pKa: pK1:3.13 ;pK2:5.88 (25°C)

2.6 Water Solubility: Very soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep container closed when not in use. Corrosives area.

3. Use and Manufacturing

3.1 Usage: 1,1-Cyclobutanedicarboxylic Acid is used in the design, studies and structural model of antitumor dicycloplatin a clinical cancer drug. Hydrolysis mechanism of second-generation anticancer drug carboplatin.

4. Safety and Handling

4.1 Hazard Codes: C

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S28

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H314

4.1 RIDADR: UN 3261

4.1 Caution Statement: P280-P305 + P351 + P338-P310

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	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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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

5445-51-2Total: 6 Synthesis Route

30491-91-9 3 Suppliers

5445-51-2 216 Suppliers

Literatures:
Journal of the Chemical Society, , vol. 75, p. 933
Yield: null

28246-87-9 14 Suppliers

141-82-2 169 Suppliers

5445-51-2 216 Suppliers

Literatures:
Journal of the Chemical Society, , p. 144
Yield: null

109-64-8 279 Suppliers

105-53-3 361 Suppliers

5445-51-2 216 Suppliers

Literatures:
Synthetic Communications, , vol. 14, # 11 p. 983 - 988
Yield: ~22%

View all

8. Precursor and Product

precursor:

109-64-8

105-53-3

28246-87-9

30491-91-9

300687-20-1

product :

15963-49-2

15963-47-0

74316-27-1

59383-67-4

15963-46-9

1503-98-6

34867-87-3

665-04-3

5006-22-4

33742-81-3

35207-71-7

3721-95-7

4415-82-1

22308-09-4

89582-02-5

51816-01-4

872-56-0

41575-94-4

277756-45-3

4415-73-0

89639-43-0

3019-25-8

74307-75-8

10224-72-3

4426-11-3

View all

9. Other Information

9.0 Manufacturing Info: 1,1-Cyclobutanedicarboxylic acid: ACTIVE

10. Computational chemical data

Molecular Weight: 144.126g/mol
Molecular Formula: C₆H₈O₄
Compound Is Canonicalized: True
XLogP3-AA: 0.4
Exact Mass: 144.04225873
Monoisotopic Mass: 144.04225873
Complexity: 164
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 74.6
Heavy Atom Count: 10
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: AAADccBgOAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABYIAAAAQAAFIAAAAACIAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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12. Realated Product Infomation

827032-78-0 1,1-Cyclobutanedicarboxylic acid, 3-broMo-

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