2-[2-(adamantan-1-yl)-2H-1,2,3,4-tetrazol-5-yl]acetic acid

• ChemBase ID: 17553
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C12(n3nc(nn3)CC(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)Cc1nnn(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H18N4O2/c18-12(19)4-11-14-16-17(15-11)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2,(H,18,19)
• InChIKey: DVADYQWCOGGCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(adamantan-1-yl)-2H-1,2,3,4-tetrazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(adamantan-1-yl)-1,2,3,4-tetrazol-5-yl]acetic acid
• Synonyms: (2-Adamantan-1-yl-2H-tetrazol-5-yl)-acetic acid; 2-(2-((3s,5s,7s)-adamantan-1-yl)-2H-tetrazol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD07186501
• PubChem SID: 160980860
• PubChem CID: 3163327

CALCULATED PROPERTIES

• Acid pKa: 3.8692863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4511475
• LogD (pH = 7.4): -1.1717148
• Log P: 2.0871751
• Molar Refractivity: 79.8104 cm^3
• Polarizability: 25.810305 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false