Name: DL-Pantothenic acid calcium salt
SKU: 6381-63-1

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Basic Information

Molecular Structure:
CAS No.:	6381-63-1
Name:	DL-Pantothenic acid calcium salt
Article Data:	2

Formula:	C₁₈H₃₂CaN₂O₁₀
Molecular Weight:	476.537
Synonyms:	Pantothenicacid, calcium salt (2:1), DL- (8CI);Calcium DL-pantothenate;DL-Calcium pantothenate;
EINECS:	228-972-3
Melting Point:	138 °C (dec.)(lit.)
Boiling Point:	551.5 °C at 760 mmHg
Flash Point:	287.3 °C
PSA:	219.38000
LogP:	-3.97420

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Specification

The DL-Pantothenic acid calcium salt, with the CAS registry number 6381-63-1, is also known as DL-Calcium pantothenate. Its EINECS registry number is 228-972-3. This chemical's molecular formula is C₁₈H₃₂CaN₂O₁₀ and molecular weight is 476.53. What's more, its IUPAC name is Calcium 3-[(2, 4-dihydroxy-3, 3-dimethylbutanoyl)amino]propanoate. This chemical's classification code is Vitamin [enzyme co-factor]. In addition, it must be stored at 2-8 °C.

Physical properties about DL-Pantothenic acid calcium salt are: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.23; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 76.07 Å²; (13)Flash Point: 287.3 °C; (14)Enthalpy of Vaporization: 95.61 kJ/mol; (15)Boiling Point: 551.5 °C at 760 mmHg; (16)Vapour Pressure: 1.84E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].O=C(NCCC([O-])=O)C(O)C(C)(C)CO.[O-]C(=O)CCNC(=O)C(O)C(C)(C)CO
(2) InChI: InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
(3) InChIKey: FAPWYRCQGJNNSJ-NUQVWONBAM