(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride

• ChemBase ID: 157367
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C1C[C@H]2C[C@@H]1[C@@H]([C@@H]2N)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1[C@@H]2CC[C@H]([C@H]1N)C2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H/t4-,5+,6+,7-;/m1./s1
• InChIKey: GVGHCTZKPYWADE-BZUDZRPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride
• Synonyms: (cis)-2-Amino-3-carboxybicyclo[2.2.1]heptane hydrochloride; (cis)-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrochloride; (顺)-2-氨基-3-羧基双环[2.2.1]庚烷 盐酸盐; (顺)-3-氨基双环[2.2.1]庚烷-2-羧酸 盐酸盐

Database IDs

• CAS Number: 1212132-12-1
• MDL Number: MFCD07783733
• PubChem SID: 162251504; 24846164
• PubChem CID: 67196901

CALCULATED PROPERTIES

• Acid pKa: 3.9939551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.977434
• LogD (pH = 7.4): -1.9667741
• Log P: -1.9668391
• Molar Refractivity: 39.6359 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C8H13NO2 · HCl