2-[(2S)-2-amino-2-carboxyethyl]-2H-1,2,3-benzotriazole-5-carboxylic acid

• ChemBase ID: 139117
• Molecular Formular: C10H10N4O4
• Molecular Mass: 250.2108
• Monoisotopic Mass: 250.07020482
• SMILES: c1cc2c(cc1C(=O)O)nn(n2)C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)Cn1nc2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H10N4O4/c11-6(10(17)18)4-14-12-7-2-1-5(9(15)16)3-8(7)13-14/h1-3,6H,4,11H2,(H,15,16)(H,17,18)/t6-/m0/s1
• InChIKey: KWRIMAHFUWUMAC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-2-carboxyethyl]-2H-1,2,3-benzotriazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(2S)-2-amino-2-carboxyethyl]-1,2,3-benzotriazole-5-carboxylic acid
• Synonyms: (S)-2-Amino-3-(5-carboxy-2H-benzotriazol-2-yl)propionic acid; 3-(5-Carboxy-2H-benzotriazol-2-yl)-L-alanine; (S)-2-氨基-3-(5-羧基-2H-苯并三唑-2-基)丙酸; 3-(5-羧基-2H-苯并三唑-2-基)-L-丙氨酸

Database IDs

• CAS Number: 405150-18-7
• MDL Number: MFCD03791080
• PubChem SID: 24872464; 162233367
• PubChem CID: 9856316

CALCULATED PROPERTIES

• Acid pKa: 1.3751838
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9639418
• LogD (pH = 7.4): -5.5207996
• Log P: -2.3013701
• Molar Refractivity: 70.6321 cm^3
• Polarizability: 23.749548 Å^3
• Polar Surface Area: 131.33 Å^2
• Rotatable Bonds: 4
• 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): C10H10N4O4