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845885-88-3

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Basic Information
CAS No.: 845885-88-3
Name: [2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]acetic acid
Molecular Structure:
Molecular Structure of 845885-88-3 ([2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]acetic acid)
Formula: C16H24 N2 O4 S
Molecular Weight: 340.44
Synonyms: [2-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL]-5-METHYL-1,3-THIAZOL-4-YL]ACETIC ACID;2-[5-METHYL-2-(N-TERT-BUTOXYCARBONYLPIPERIDINE)-1,3-THIAZOL-4-YL]ACETIC ACID;2-[5-Methyl-2-(piperidine-N-Boc protected)-1,3-thiazol-4-yl]acetic acid;2-(1-butoxycarbonylpiperidine)-5-methyl-1,3-thiazol-4-yl)acetic acid;2-(n-butoxycarbonylpiperidine)-5-methyl-1,3-thiazol-4-yl)acetic acid
Density: 1.237g/cm3
Melting Point: 48 °C
Boiling Point: 494.648°C at 760 mmHg
Flash Point: 252.955°C
Hazard Symbols:
Risk Codes: 25
Safety:
Hazard Codes Xi
Hazard Note Irritant
PSA: 107.97000
LogP: 3.13100
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Chemistry

Molecular Structure of [2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]acetic acid (CAS No.845885-88-3):
 
Molecular Formula: C16H24N2O4S
Molecular Weight: 340.4378
CAS No: 845885-88-3
XLogP3-AA 2.3
Heavy Atom Count: 23
Formal Charge: 0
Complexity: 444
H bond acceptors: 6
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 107.97 Å2
Index of Refraction: 1.555
Molar Refractivity: 88.298 cm3
Molar Volume: 275.303 cm3
Surface Tension: 52.237 dyne/cm
Density: 1.237 g/cm3
Flash Point: 252.955 °C
Enthalpy of Vaporization: 80.254 kJ/mol
Boiling Point: 494.648 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
IUPAC Name: 2-[5-Methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]acetic acid 
InChI: InChI=1/C16H24N2O4S/c1-10-12(9-13(19)20)17-14(23-10)11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)
InChIKey: IHHZQULPYDMAOP-UHFFFAOYAU

Safety Profile

Hazard Codes: IrritantXi
Hazard Note: Irritant

Specification

   [2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]acetic acid (CAS No.845885-88-3), it also can be called 2-[5-Methyl-2-(N-tert-butoxycarbonylpiperidine)-1,3-thiazol-4-yl]acetic acid ; 2-[5-Methyl-2-(piperidine-N-Boc protected)-1,3-thiazol-4-yl]acetic acid .