(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 74256
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1[C@H](C(=O)NC(C)(C)C)Cc2c(cccc2)C1
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)NC(C)(C)C
• InChI: InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: DMJXRYSGXCLCFP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (S)-N-(tert-Butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide; (3S)-1,2,3,4-Tetrahydroisoquinoline-3-(N-tert-butylcarboxamide); (S)-(-)-N-tert-Butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide; (S)-(-)-N-叔丁基-1,2,3,4-四氢-3-异喹啉甲酰胺

Database IDs

• CAS Number: 149182-72-9
• EC Number: 414-600-9
• MDL Number: MFCD01313227
• PubChem SID: 24872856; 162039175
• PubChem CID: 688344

CALCULATED PROPERTIES

• Acid pKa: 15.599049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.58494985
• LogD (pH = 7.4): 1.1361756
• Log P: 1.7321159
• Molar Refractivity: 68.97 cm^3
• Polarizability: 27.069109 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C; 98-99 °C(lit.)
• Optical Rotation: [α]22/D -104°, c = 0.9 in methylene chloride

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H20N2O

DETAILS

Sigma Aldrich - 493740

Packaging
1, 5 g in glass bottle