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1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid

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Name

1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid

EINECS 806-927-4
CAS No. 78190-11-1 Density 1.265 g/cm3
PSA 66.84000 LogP 2.05770
Solubility N/A Melting Point 90-94 °C
Formula C14H17NO4 Boiling Point 443.9 °C at 760 mmHg
Molecular Weight 263.293 Flash Point 222.3 °C
Transport Information N/A Appearance Light brown solid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 78190-11-1 (1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid) Hazard Symbols IrritantXi
Synonyms

1,3-Piperidinedicarboxylicacid, 1-benzyl ester (7CI);N-Benzyloxycarbonylnipecotic acid;NSC 34059;

Article Data 11

1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid Specification

The 1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid is an organic compound with the formula C14H17NO4. The IUPAC name of this chemical is 1-phenylmethoxycarbonylpiperidine-3-carboxylic acid. With the CAS registry number 78190-11-1, it is also named as 1-[(benzyloxy)carbonyl]piperidine-3-carboxylic acid. The product's categories are Pharmacetical; Piperidine. In addition, the molecular weight is 263.29. 

The other characteristics of 1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid can be summarized as: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.75; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 68.17 cm3; (15)Molar Volume: 208 cm3; (16)Polarizability: 27.02×10-24 cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 222.3 °C; (20)Enthalpy of Vaporization: 73.95 kJ/mol; (21)Boiling Point: 443.9 °C at 760 mmHg; (22)Vapour Pressure: 1.16E-08 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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OCc1ccccc1)N2CCCC(C(=O)O)C2
2. InChI:InChI=1/C14H17NO4/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)
3. InChIKey:FFLPIVZNYJKKDM-UHFFFAOYAW
4. Std. InChI:InChI=1S/C14H17NO4/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)
5. Std. InChIKey:FFLPIVZNYJKKDM-UHFFFAOYSA-N

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