Orthocaine

C₈H₉NO₃ — CID 10815

About Orthocaine

Orthocaine (PubChem CID 10815) has the molecular formula C₈H₉NO₃ and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxybenzoate.

Molecular Properties

• Compound Name: Orthocaine
• PubChem CID: 10815
• Molecular Formula: C₈H₉NO₃
• Molecular Weight: 167.16 g/mol
• Exact Mass: 167.06
• IUPAC Name: methyl 3-amino-4-hydroxybenzoate
• SMILES: COC(=O)c1ccc(O)c(N)c1
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
• InChIKey: VNQABZCSYCTZMS-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.16
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Orthocaine?

The IUPAC name of Orthocaine (CID 10815) is methyl 3-amino-4-hydroxybenzoate.

What is the SMILES notation for Orthocaine?

The canonical SMILES for Orthocaine is COC(=O)c1ccc(O)c(N)c1.

What is the InChIKey of Orthocaine?

The InChIKey is VNQABZCSYCTZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3.

What are the key properties of Orthocaine?

Orthocaine has a molecular weight of 167.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Orthocaine is sourced from PubChem (CID 10815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10815 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3403 — approved-drug record (CC BY-SA 4.0)

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