1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 139592
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1cc2c(c(c1)N)CCNC2
• Canonical SMILES: Nc1cccc2c1CCNC2
• InChI: InChI=1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
• InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-5-amine
• Synonyms: 1,2,3,4-Tetrahydro-5-aminoisoquinoline; 5-Amino-1,2,3,4-tetrahydroisoquinoline; 5-AMINO-1,2,3,4-TETRAHYDROISOQUINOLINE; 1,2,3,4-四氢-5-氨基异喹啉; 5-氨基-1,2,3,4-四氢异喹啉

Database IDs

• CAS Number: 115955-90-3
• MDL Number: MFCD02684185
• PubChem SID: 24881654; 162233840
• PubChem CID: 16217499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4221644
• LogD (pH = 7.4): -1.2533894
• Log P: 0.7425572
• Molar Refractivity: 47.316 cm^3
• Polarizability: 17.727253 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12N2

DETAILS

Sigma Aldrich - 596825

Packaging
5 g in glass bottle