Product Name

  • Name

    2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid

  • EINECS
  • CAS No. 494210-67-2
  • Density 1.1969 (rough estimate)
  • Solubility
  • Melting Point
  • Formula C13H23NO4S
  • Boiling Point 460.9 °C at 760 mmHg
  • Molecular Weight 289.39
  • Flash Point 232.5 °C
  • Transport Information
  • Appearance
  • Safety 26-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 494210-67-2 (2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid)
  • Hazard Symbols IrritantXi
  • Synonyms 2-N-BOC-AMINO-3-(4-TETRAHYDROTHIOPYRANYL)PROPIONIC ACID, 95;2-N-(tert-Butoxycarbonyl)amino-3-(4-tetrahydrothiopyranyl)propionic acid;2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid
  • PSA 100.93000
  • LogP 2.88850

2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid Specification

The 2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid, with CAS registry number 494210-67-2, has the systematic name of (2R)-2-[(tert-butoxycarbonyl)amino]-3-(tetrahydro-2H-thiopyran-4-yl)propanoate. And the chemical formula of this chemical is C13H23NO4S. This chemical is a kind of dark beige solid.

Physical properties of 2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 92.14 Å2; (13)Enthalpy of Vaporization: 79.08 kJ/mol; (14)Vapour Pressure: 9E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-N-Boc-Amino-3-(4-tetrahydrothiopyranyl)propionic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)[C@H](NC(=O)OC(C)(C)C)CC1CCSCC1
(2)InChI: InChI=1/C13H23NO4S/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1
(3)InChIKey: UFFZYQPOZQWLBC-MLQRIWEVBS
(4)Std. InChI: InChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1
(5)Std. InChIKey: UFFZYQPOZQWLBC-SNVBAGLBSA-M

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