(2S)-2-amino-3-(2H-1,2,3,4-tetrazol-2-yl)propanoic acid

• ChemBase ID: 151588
• Molecular Formular: C4H7N5O2
• Molecular Mass: 157.13068
• Monoisotopic Mass: 157.05997449
• SMILES: c1nnn(n1)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cn1nncn1)N
• InChI: InChI=1S/C4H7N5O2/c5-3(4(10)11)1-9-7-2-6-8-9/h2-3H,1,5H2,(H,10,11)/t3-/m0/s1
• InChIKey: PBUXSPZZJMCMSU-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2H-1,2,3,4-tetrazol-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1,2,3,4-tetrazol-2-yl)propanoic acid
• Synonyms: (S)-2-Amino-3-(2-tetrazolyl)propionic acid; 3-(2-Tetrazolyl)-L-alanine; (S)-2-氨基-3-(2-四唑基)丙酸; 3-(2-四唑基)-L-丙氨酸

Database IDs

• CAS Number: 405150-16-5
• MDL Number: MFCD03791070
• PubChem SID: 162245740
• PubChem CID: 12042113

CALCULATED PROPERTIES

• Acid pKa: 1.1346642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5133305
• LogD (pH = 7.4): -3.5295272
• Log P: -3.5132196
• Molar Refractivity: 47.0048 cm^3
• Polarizability: 13.177265 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: produced by Wacker
• Optical Purity: ee: >99% (due to stereospecific enzymatic synthesis)
• Empirical Formula (Hill Notation): C4H7N5O2

DETAILS

Sigma Aldrich - 21682

Packaging
1 g in glass bottle