4-[5-(3-amino-4-hydroxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]butanoic acid hydrochloride

• ChemBase ID: 124065
• Molecular Formular: C11H14ClN5O3
• Molecular Mass: 299.71356
• Monoisotopic Mass: 299.07851701
• SMILES: c1(nn(nn1)CCCC(=O)O)c1cc(c(cc1)O)N.Cl
• Canonical SMILES: OC(=O)CCCn1nnc(n1)c1ccc(c(c1)N)O.Cl
• InChI: InChI=1S/C11H13N5O3.ClH/c12-8-6-7(3-4-9(8)17)11-13-15-16(14-11)5-1-2-10(18)19;/h3-4,6,17H,1-2,5,12H2,(H,18,19);1H
• InChIKey: UHWOKVOXOXOMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-amino-4-hydroxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[5-(3-amino-4-hydroxyphenyl)-1,2,3,4-tetrazol-2-yl]butanoic acid hydrochloride
• Synonyms: 4-(5-(3-amino-4-hydroxyphenyl)-2H-tetrazol-2-yl)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162218418
• PubChem CID: 51051941

CALCULATED PROPERTIES

• Acid pKa: 4.1216297
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.41602576
• LogD (pH = 7.4): -2.0835667
• Log P: 0.6976901
• Molar Refractivity: 90.8565 cm^3
• Polarizability: 25.368414 Å^3
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl