4-[(1S)-1-[[(tert-Butoxy)carbonyl]amino]ethyl]benzoic acid supplier

Name
(S)-4-(1-BOC-AMINO-ETHYL)-BENZOIC ACID
EINECS
CAS No. 1014644-95-1
Article Data6
CAS DataBase
Density 1.129 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₉NO₄
Boiling Point 359.9 °C at 760 mmHg
Molecular Weight 265.309
Flash Point 129 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzeneacetic acid, 4-carboxy-α-methyl-, α-(1,1-dimethylethyl) ester, (alphaS)-;(S)-4-(1-(tert-Butoxycarbonyl)ethyl)benzoic acid;
PSA 75.63000
LogP 3.36140

4-[(1S)-1-[[(tert-Butoxy)carbonyl]amino]ethyl]benzoic acid Specification

The systematic name of 4-[(1S)-1-[[(tert-Butoxy)carbonyl]amino]ethyl]benzoic acid is 4-[(1S)-2-tert-butoxy-1-methyl-2-oxo-ethyl]benzoic acid. With the CAS registry number 1014644-95-1, it is also named as Benzeneacetic acid, 4-carboxy-α-methyl-, α-(1,1-dimethylethyl) ester, (alphaS)-. In addition, its molecular formula is C₁₄H₁₉NO₄ and molecular weight is 265.30.

The other characteristics of 4-[(1S)-1-[[(tert-Butoxy)carbonyl]amino]ethyl]benzoic acid can be summarized as: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 0.31; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 63.6 Å²; (9)Index of Refraction: 1.522; (10)Molar Refractivity: 67.63 cm³; (11)Molar Volume: 221.5 cm³; (12)Polarizability: 26.81×10^-24cm³; (13)Surface Tension: 41.7 dyne/cm; (14)Density: 1.129 g/cm³; (15)Flash Point: 129 °C; (16)Enthalpy of Vaporization: 63.9 kJ/mol; (17)Boiling Point: 359.9 °C at 760 mmHg; (18)Vapour Pressure: 8.28E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(c1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H18O4/c1-9(13(17)18-14(2,3)4)10-5-7-11(8-6-10)12(15)16/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
(3)InChIKey: QDZVUBQXULYBCC-VIFPVBQEBK
(4)Std. InChI: InChI=1S/C14H18O4/c1-9(13(17)18-14(2,3)4)10-5-7-11(8-6-10)12(15)16/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
(5)Std. InChIKey: QDZVUBQXULYBCC-VIFPVBQESA-N

Product Name

(S)-4-(1-BOC-AMINO-ETHYL)-BENZOIC ACID

4-[(1S)-1-[[(tert-Butoxy)carbonyl]amino]ethyl]benzoic acid Specification

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