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Basic Information
CAS No.: 108329-81-3
Name: 4-N-BOC-AMINO-4-CARBOXYTETRAHYDROTHIOPYRAN
Molecular Structure:
Molecular Structure of 108329-81-3 (4-N-BOC-AMINO-4-CARBOXYTETRAHYDROTHIOPYRAN)
Formula: C11H19NO4S
Molecular Weight: 261.342
Synonyms: 4-[(tert-Butoxycarbonyl)amino]tetrahydrothiopyran-4-carboxylic acid;4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid;
Density: 1.23 g/cm3
Melting Point: 170-174 °C
Boiling Point: 435.7 °C at 760 mmHg
Flash Point: 217.3 °C
Appearance: Almost white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
PSA: 100.93000
LogP: 2.25240
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Specification

The 2H-Thiopyran-4-carboxylicacid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro-, with the CAS registry number 108329-81-3, is also known as 4-(Boc-amino)tetrahydrothiopyran-4-carboxylic acid. This chemical's molecular formula is C11H19NO4S and molecular weight is 261.34. What's more, its systematic name is 4-[(tert-Butoxycarbonyl)amino]tetrahydro-2H-thiopyran-4-carboxylic acid and it belongs to the product categories of Others; Peptide Synthesis; Unnatural Amino Acid Derivatives. The product should be sealed and stored in cool and dry places.

Physical properties of 2H-Thiopyran-4-carboxylicacid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro- are: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -1.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.14 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 66.12 cm3; (15)Molar Volume: 212.1 cm3; (16)Polarizability: 26.21×10-24 cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 217.3 °C; (20)Enthalpy of Vaporization: 75.88 kJ/mol; (21)Boiling Point: 435.7 °C at 760 mmHg; (22)Vapour Pressure: 8.24E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC1(C(=O)O)CCSCC1
(2)InChI: InChI=1/C11H19NO4S/c1-10(2,3)16-9(15)12-11(8(13)14)4-6-17-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
(3)InChIKey: FTTKMOOFKYOPQD-UHFFFAOYSA-N