1-Pyrenebutyric acid

• CAS: 3443-45-6
• Catalog Number: ACM3443456
• Category: Organic & Printed Electronics
• Molecular Weight: 288.3g/mol
• Molecular Formula: C20H16O2
• Synonyms: 1-PYRENEBUTYRIC ACID;1-PYRENEBUTANOIC ACID;4-(PYRENE-1-YL)-N-BUTYRIC ACID;4-(1-PYRENYL)BUTYRIC ACID;1-pyrenebutyrate;pyrene-1-butyric acid;1-PYRENEBUTYRIC ACID, FOR FLUORESCENCE;1-Pyrenebutyricacid,97%
• IUPAC Name: 4-pyren-1-ylbutanoic acid
• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O
• InChI: InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)
• InChI Key: QXYRRCOJHNZVDJ-UHFFFAOYSA-N
• Complexity: 418
• Covalently-Bonded Unit Count: 1
• EC Number: 222-354-7
• Exact Mass: 288.11503g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 22
• Monoisotopic Mass: 288.11503g/mol
• NSC Number: 30833
• Rotatable Bond Count: 4
• UNII: CT0DC64E8Q
• XLogP3: 5.1

Custom Q&A

What is the molecular formula of 1-Pyrenebutyric acid?

The molecular formula of 1-Pyrenebutyric acid is C20H16O2.

What is the molecular weight of 1-Pyrenebutyric acid?

The molecular weight of 1-Pyrenebutyric acid is 288.3 g/mol.

What is the IUPAC name of 1-Pyrenebutyric acid?

The IUPAC name of 1-Pyrenebutyric acid is 4-pyren-1-ylbutanoic acid.

What is the InChI of 1-Pyrenebutyric acid?

The InChI of 1-Pyrenebutyric acid is InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22).

What is the InChIKey of 1-Pyrenebutyric acid?

The InChIKey of 1-Pyrenebutyric acid is QXYRRCOJHNZVDJ-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Pyrenebutyric acid?

The canonical SMILES of 1-Pyrenebutyric acid is C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O.

What is the CAS number of 1-Pyrenebutyric acid?

The CAS number of 1-Pyrenebutyric acid is 3443-45-6.

What is the XLogP3-AA value of 1-Pyrenebutyric acid?

The XLogP3-AA value of 1-Pyrenebutyric acid is 5.1.

How many hydrogen bond donor counts does 1-Pyrenebutyric acid have?

1-Pyrenebutyric acid has 1 hydrogen bond donor count.

How many rotatable bond counts does 1-Pyrenebutyric acid have?

1-Pyrenebutyric acid has 4 rotatable bond counts.

Synthetic Use

Upstream Synthesis Route 1

• 7499-60-7

• 3443-45-6

Reference: [1] Patent: US7301043, 2007, B2, . Location in patent: Page/Page column 7-8

Upstream Synthesis Route 2

• 129-00-0

• 3443-45-6

Reference: [1] Journal of the Chemical Society, 1933, p. 398,401

Upstream Synthesis Route 3

• 70570-29-5

• 3443-45-6

Reference: [1] Synlett, 2004, # 13, p. 2391 - 2393

Upstream Synthesis Route 4

• 7499-60-7

• 3443-45-6

Reference: [1]Patent: US7301043,2007,B2 .Location in patent: Page/Page column 7-8

Upstream Synthesis Route 5

• 7499-60-7

• 3443-45-6
• 24684-92-2

Reference: [1]Cook; Hewett
[Journal of the Chemical Society, 1933, p. 398,401][Chemistry and Industry (London, United Kingdom), 1936, p. 843]
Winterstein; Vetter; Schoen
[Chemische Berichte, 1935, vol. 68, p. 1079,1082]

Downstream Synthesis Route 1

• 3443-45-6

• 63549-37-1

Reference: [1]Tetrahedron,2006,vol. 62,p. 11687 - 11696

* For details of the synthesis route, please refer to the original source to ensure accuracy.