sodium 4-(hydroxymethylamino)benzoic acid

C8H9NNaO3+ — CID 54612470

IUPACsodium 4-(hydroxymethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCO)cc1.[Na+]
InChIInChI=1S/C8H9NO3.Na/c10-5-9-7-3-1-6(2-4-7)8(11)12;/h1-4,9-10H,5H2,(H,11,12);/q;+1
InChIKeyCCEGMNJNKKQDAS-UHFFFAOYSA-N
MW190.15 g/mol
LogP-2.25
Rot. Bonds3

About sodium 4-(hydroxymethylamino)benzoic acid

sodium 4-(hydroxymethylamino)benzoic acid (PubChem CID 54612470) has the molecular formula C8H9NNaO3+ and a molecular weight of 190.15 g/mol. Its IUPAC name is sodium 4-(hydroxymethylamino)benzoic acid.

Molecular Properties

Compound Namesodium 4-(hydroxymethylamino)benzoic acid
PubChem CID54612470
Molecular FormulaC8H9NNaO3+
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Namesodium 4-(hydroxymethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCO)cc1.[Na+]
InChIInChI=1S/C8H9NO3.Na/c10-5-9-7-3-1-6(2-4-7)8(11)12;/h1-4,9-10H,5H2,(H,11,12);/q;+1
InChIKeyCCEGMNJNKKQDAS-UHFFFAOYSA-N
XLogP-2.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106177462
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
4-(methylsulfonylmethylamino)benzoic acid
CID 22346223
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
terephthalic acid
CID 160582437
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-(oxidoamino)benzoic acid
CID 54746218

Frequently Asked Questions

What is the IUPAC name of sodium 4-(hydroxymethylamino)benzoic acid?
The IUPAC name of sodium 4-(hydroxymethylamino)benzoic acid (CID 54612470) is sodium 4-(hydroxymethylamino)benzoic acid.
What is the SMILES notation for sodium 4-(hydroxymethylamino)benzoic acid?
The canonical SMILES for sodium 4-(hydroxymethylamino)benzoic acid is O=C(O)c1ccc(NCO)cc1.[Na+].
What is the InChIKey of sodium 4-(hydroxymethylamino)benzoic acid?
The InChIKey is CCEGMNJNKKQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.Na/c10-5-9-7-3-1-6(2-4-7)8(11)12;/h1-4,9-10H,5H2,(H,11,12);/q;+1.
What are the key properties of sodium 4-(hydroxymethylamino)benzoic acid?
sodium 4-(hydroxymethylamino)benzoic acid has a molecular weight of 190.15 g/mol, XLogP of -2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(hydroxymethylamino)benzoic acid is sourced from PubChem (CID 54612470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).