2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid hydrochloride

• ChemBase ID: 297990
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1ccc2c(c1)C[C@H](NC2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)6-10-5-8-3-1-2-4-9(8)7-12-10;/h1-4,10,12H,5-7H2,(H,13,14);1H/t10-;/m0./s1
• InChIKey: SWYPWAIQEURSFY-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid hydrochloride
• IUPAC Traditional name: (3S)-1,2,3,4-tetrahydroisoquinolin-3-ylacetic acid hydrochloride
• Synonyms: H-Tqa-OH.HCl; (S)-1,2,3,4-Tetrahydroisoquinoline-3-acetic acid hydrochloride; (S)-1,2,3,4-四氢异喹啉-3-乙酸盐酸盐

Database IDs

• CAS Number: 270082-22-9
• MDL Number: MFCD01861030
• PubChem SID: 180683521
• PubChem CID: 2761613

CALCULATED PROPERTIES

• Acid pKa: 3.7041492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1298755
• LogD (pH = 7.4): -1.1288186
• Log P: -1.126137
• Molar Refractivity: 53.0698 cm^3
• Polarizability: 20.836605 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%