(2S)-2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 141101
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1ccc2c(c1)CC[C@](C2)(C(=O)O)N
• Canonical SMILES: OC(=O)[C@]1(N)CCc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,12H2,(H,13,14)/t11-/m0/s1
• InChIKey: CDULPPOISZOUTK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: (2S)-2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: (S)-2-Amino-1,2,3,4-tetrahydro-2-naphthoic acid; (S)-2-Aminotetralin-2-carboxylic acid; (S)-2-Amino-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid; (S)-2-氨基四氢萘-2-羧酸; (S)-2-氨基-1,2,3,4-四氢-2-萘甲酸; (S)-2-氨基-1,2,3,4-四氢-2-萘甲酸

Database IDs

• CAS Number: 104974-45-0
• MDL Number: MFCD09751759
• PubChem SID: 24885079; 162235336
• PubChem CID: 7157135

CALCULATED PROPERTIES

• Acid pKa: 2.3531716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62453204
• LogD (pH = 7.4): -0.6261965
• Log P: -0.62440926
• Molar Refractivity: 52.9916 cm^3
• Polarizability: 20.838615 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +4.7±0.5°, c = 0.5 in 0.3 M HCl

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: ≥99.0% (HPLC)
• Optical Purity: ee: ≥98%
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 670499

Packaging
100, 500 mg in poly bottle