1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid supplier

Name
1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID
EINECS
CAS No. 116140-19-3
Article Data1
CAS DataBase
Density 1.226 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁NO₂
Boiling Point 370.672 °C at 760 mmHg
Molecular Weight 177.203
Flash Point 177.976 °C
Transport Information
Appearance
Safety 26
Risk Codes 36
Molecular Structure
Hazard Symbols
Synonyms 1,2,3,4-Tetrahydro-isoquinoline-4-carboxylicacid;
PSA 49.33000
LogP 1.28680

1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid Specification

The 4-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, with its CAS registry number 116140-19-3, has the IUPAC name of 1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid. With the molecular foumula of C₁₀H₁₁NO₂, its formula weight is 177.2.

The characteristics of 4-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro- are as follows: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 49.33 Å²; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 47.883 cm³; (13)Molar Volume: 144.545 cm³; (14)Polarizability: 18.982×10^-24 cm³; (15)Surface Tension: 48.27 dyne/cm; (16)Density: 1.226 g/cm³; (17)Flash Point: 177.976 °C; (18)Enthalpy of Vaporization: 65.156 kJ/mol; (19)Boiling Point: 370.672 °C at 760 mmHg; (20)Exact Mass: 177.078979; (21)MonoIsotopic Mass: 177.078979; (22)Topological Polar Surface Area: 49.3; (23)Heavy Atom Count: 13; (24)Complexity: 205; (25)Undefined Atom StereoCenter Count: 1; (26)Covalently-Bonded Unit Count: 1; (27)Feature 3D Acceptor Count: 2; (28)Feature 3D Donor Count: 1; (29)Feature 3D Anion Count: 1; (30)Feature 3D Cation Count: 1; (31)Feature 3D Ring Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1C(C2=CC=CC=C2CN1)C(=O)O
(2)InChI: InChI=1S/C10H11NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2,
(H,12,13)
(3)InChIKey: UZNKRPSOIPMUBF-UHFFFAOYSA-N

Product Name

1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID

1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid Specification

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