tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate supplier

Name
3-HYDROXYMETHYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
EINECS
CAS No. 96551-22-3
Article Data23
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₇NO₃
Boiling Point 396 °C at 760mmHg
Molecular Weight 247.294
Flash Point 193.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Hydroxymethyl-1H-indole-1-carboxylicacid tert-butyl ester;tert-Butyl 3-(hydroxymethyl)indole-1-carboxylate;
PSA 51.46000
LogP 2.91680

tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate Specification

The 1H-Indole-1-carboxylicacid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester is an organic compound with the formula C₁₄H₁₇NO₃. The IUPAC name of this chemical is tert-butyl 3-(hydroxymethyl)indole-1-carboxylate. With the CAS registry number 96551-22-3, it is also named as 3-(Hydroxymethyl)-1H-indole-1-carboxylic acid tert-butyl ester. The product's category is API Intermediates.

The other characteristics of 1H-Indole-1-carboxylicacid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 64; (6)ACD/BCF (pH 7.4): 64; (7)ACD/KOC (pH 5.5): 683; (8)ACD/KOC (pH 7.4): 683; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 68.993 cm³; (14)Molar Volume: 215.596 cm³; (15)Polarizability: 27.351×10^-24 cm³; (16)Surface Tension: 40.016 dyne/cm; (17)Enthalpy of Vaporization: 68.155 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 247.120843; (21)MonoIsotopic Mass: 247.120843; (22)Topological Polar Surface Area: 51.5; (23)Heavy Atom Count: 18; (24)Complexity: 311.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)n2c1ccccc1c(c2)CO
2. InChI:InChI=1/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3
3. InChIKey:OOVPQKQFSDFRFA-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3
5. Std. InChIKey:OOVPQKQFSDFRFA-UHFFFAOYSA-N

Product Name

3-HYDROXYMETHYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate Specification

Related Products

Hot Products