(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

• ChemBase ID: 150469
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1[C@@H]2[C@H]1[C@H](NC2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H]2[C@@H]1C2
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1
• InChIKey: JBDOTWVUXVXVDR-YUPRTTJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• IUPAC Traditional name: (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• Synonyms: cis-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid; 顺式-3-氮杂双环[3,1,0]己烷-2-羧酸

Database IDs

• CAS Number: 22255-16-9
• MDL Number: MFCD08436672
• PubChem SID: 162244630; 24864364
• PubChem CID: 11366996

CALCULATED PROPERTIES

• Acid pKa: 1.7819158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7470362
• LogD (pH = 7.4): -2.7470322
• Log P: -2.7469907
• Molar Refractivity: 30.6043 cm^3
• Polarizability: 12.410331 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H9NO2

DETAILS

Sigma Aldrich - 391190

Packaging
250 mg in glass bottle