4-Methoxypyrimidin-5-ylboronic acid

• CAS: 909187-37-7
• Catalog Number: ACM909187377
• Category: Other Products
• Molecular Weight: 153.931680 [g/mol]
• Molecular Formula: C₅H₇BN₂O₃
• Synonyms: 4-METHOXYPYRIMIDIN-5-YLBORONIC ACID, 909187-37-7, SureCN2487187, CTK7B2197, (4-methoxypyrimidin-5-yl)boronic acid, AG-A-76659, 4-METHOXYPYRIMIDIN-5-YLBORONICACID, AM806679, KB-39669, D-5127
• IUPAC Name: (4-methoxypyrimidin-5-yl)boronic acid
• Canonical SMILES: B(C1=CN=CN=C1OC)(O)O
• InChI Key: SIHFIKAJVVQLMX-UHFFFAOYSA-N
• Exact Mass: 154.05500
• H-Bond Acceptor: 5
• H-Bond Donor: 2

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is (4-methoxypyrimidin-5-yl)boronic acid.

What is the molecular formula of the compound?

The molecular formula of the compound is C5H7BN2O3.

What is the molecular weight of the compound?

The molecular weight of the compound is 153.93 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C5H7BN2O3/c1-11-5-4(6(9)10)2-7-3-8-5/h2-3,9-10H,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is SIHFIKAJVVQLMX-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B(C1=CN=CN=C1OC)(O)O.

What is the CAS number of the compound?

The CAS number of the compound is 909187-37-7.

What is the hydrogen bond donor count of the compound?

The compound has 2 hydrogen bond donors.

What is the hydrogen bond acceptor count of the compound?

The compound has 5 hydrogen bond acceptors.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 4319-85-1

• 909187-37-7

Reference: [1]Patent: US2006/199817,2006,A1 .Location in patent: Page/Page column 49

Downstream Synthesis Route 1

• 909187-37-7
• 1445880-81-8

• 1445879-74-2

Reference: [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96153, 2013, A1
Location in patent: Page/Page column 169-170

Downstream Synthesis Route 2

• 909187-37-7
• 1346818-25-4

• 1558007-84-3

Reference: [1]Huang, Qinhua; Johnson, Ted W.; Bailey, Simon; Brooun, Alexei; Bunker, Kevin D.; Burke, Benjamin J.; Collins, Michael R.; Cook, Andrew S.; Cui, J. Jean; Dack, Kevin N.; Deal, Judith G.; Deng, Ya-Li; Dinh, Dac; Engstrom, Lars D.; He, Mingying; Hoffman, Jacqui; Hoffman, Robert L.; Johnson, Patrick S.; Kania, Robert S.; Lam, Hieu; Lam, Justine L.; Le, Phuong T.; Li, Qiuhua; Lingardo, Laura; Liu, Wei; Lu, Melissa West; McTigue, Michele; Palmer, Cynthia L.; Richardson, Paul F.; Sach, Neal W.; Shen, Hong; Smeal, Tod; Smith, Graham L.; Stewart, Albert E.; Timofeevski, Sergei; Tsaparikos, Konstantinos; Wang, Hui; Zhu, Huichun; Zhu, Jinjiang; Zou, Helen Y.; Edwards, Martin P.
[Journal of Medicinal Chemistry, 2014, vol. 57, # 4, p. 1170 - 1187]

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