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

• ChemBase ID: 34475
• Molecular Formular: C10H18ClN5O3
• Molecular Mass: 291.73462
• Monoisotopic Mass: 291.10981714
• SMILES: n1(nnnc1CN1CCOCC1)CCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCn1nnnc1CN1CCOCC1.Cl
• InChI: InChI=1S/C10H17N5O3.ClH/c16-10(17)2-1-3-15-9(11-12-13-15)8-14-4-6-18-7-5-14;/h1-8H2,(H,16,17);1H
• InChIKey: RXRGFXBNPWDEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027081
• PubChem SID: 160997782
• PubChem CID: 46736951

CALCULATED PROPERTIES

• Acid pKa: 3.5055463
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8362358
• LogD (pH = 7.4): -4.2070227
• Log P: -2.0977945
• Molar Refractivity: 76.0178 cm^3
• Polarizability: 24.115604 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false