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| CAS No.: | 876367-84-9 |
|---|---|
| Name: | Cis-3,5-Piperidinedicarboxylic acid |
| Molecular Structure: | |
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| Formula: | C7H11NO4. |
| Molecular Weight: | 173.169 |
| Synonyms: | 3,5-Piperidinedicarboxylicacid, cis- (7CI);3,5-piperidinedicarboxylic acid, (3R,5S)-; |
| Density: | 1.363 g/cm3 |
| Boiling Point: | 362.3 °C at 760 mmHg |
| Flash Point: | 172.9 °C |
| PSA: | 86.63000 |
| LogP: | -0.28990 |
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Specification
The cis-3,5-Piperidinedicarboxylic acid, with the cas registry number 876367-84-9, has the systematic name of 3,5-piperidinedicarboxylic acid, (3R,5S)-. And the molecular formula of the chemical is C7H11NO4.
The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 86.63 Å2; (10)Index of Refraction: 1.52; (11)Molar Refractivity: 38.62 cm3; (12)Molar Volume: 126.9 cm3; (13)Polarizability: 15.31×10-24cm3; (14)Surface Tension: 57.2 dyne/cm; (15)Density: 1.363 g/cm3; (16)Flash Point: 172.9 °C ; (17)Enthalpy of Vaporization: 66.81 kJ/mol; (18)Boiling Point: 362.3 °C at 760 mmHg; (19)Vapour Pressure: 3.11E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1[C@H](CNC[C@H]1C(=O)O)C(=O)O
(2)InChI: InChI=1/C7H11NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+
(3)InChIKey: YWWGOKNLNRUDAC-SYDPRGILBH