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

• ChemBase ID: 212738
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N1[C@H](C(=O)NCC(=O)O)Cc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10;/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16);1H/t10-;/m0./s1
• InChIKey: RXAYNIWFQJXOEI-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetic acid hydrochloride
• IUPAC Traditional name: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetic acid hydrochloride

Database IDs

• PubChem SID: 164268648
• PubChem CID: 52994167

CALCULATED PROPERTIES

• Acid pKa: 3.5832295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3147907
• LogD (pH = 7.4): -2.4227257
• Log P: -2.3154364
• Molar Refractivity: 61.249 cm^3
• Polarizability: 23.916079 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds