(1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride

• ChemBase ID: 142536
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CC[C@@H]([C@@H](CC1)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1CCCCC[C@H]1N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c9-7-5-3-1-2-4-6(7)8(10)11;/h6-7H,1-5,9H2,(H,10,11);1H/t6-,7+;/m0./s1
• InChIKey: KCRZBDJVYOBHIP-UOERWJHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Aminocycloheptanecarboxylic acid hydrochloride; 顺式-2-氨基环庚烷羧酸 盐酸盐

Database IDs

• CAS Number: 1033756-97-6
• MDL Number: MFCD08277034
• PubChem SID: 162236764; 24847100
• PubChem CID: 17039464

CALCULATED PROPERTIES

• Acid pKa: 4.221156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2838982
• LogD (pH = 7.4): -1.2659893
• Log P: -1.266188
• Molar Refractivity: 41.6199 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C8H15NO2 · HCl

DETAILS

Sigma Aldrich - 11252

Packaging
500 mg in poly tube