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Heptanoic acid,4-amino-3-hydroxy-6-methyl-, (3S,4S)-

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Name

Heptanoic acid,4-amino-3-hydroxy-6-methyl-, (3S,4S)-

EINECS N/A
CAS No. 49642-07-1 Density 1.112 g/cm3
PSA 83.55000 LogP 0.89570
Solubility 0.5 M HCl: 50 mg/mL, clear, very faintly yellow Melting Point 209 °C
Formula C8H17NO3 Boiling Point 355.1 °C at 760 mmHg
Molecular Weight 175.228 Flash Point 168.5 °C
Transport Information N/A Appearance white powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 49642-07-1 (STATINE) Hazard Symbols IrritantXi
Synonyms

Heptanoicacid, 4-amino-3-hydroxy-6-methyl-, [S-(R*,R*)]-;(-)-(3S,4S)-4-Amino-3-hydroxy-6-methylheptanoic acid;(3S,4S)-4-Amino-3-hydroxy-6-methylheptanoic acid;(3S,4S)-Statine;(S,S)-Statine;Statine;

Article Data 34

Heptanoic acid,4-amino-3-hydroxy-6-methyl-, (3S,4S)- Specification

The Heptanoic acid,4-amino-3-hydroxy-6-methyl-, (3S,4S)-, with the CAS registry number 49642-07-1, has the IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid. It is a kind of white powder, and belongs to the product category of Amino Acids. And the molecular formula of the chemical is C8H17NO3.

The characteristics of Heptanoic acid,4-amino-3-hydroxy-6-methyl-, (3S,4S)- are as followings: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.47; (4)ACD/LogD (pH 7.4): -2.47; (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: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 45.62 cm3; (15)Molar Volume: 157.5 cm3; (16)Polarizability: 18.08×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 168.5 °C; (20)Enthalpy of Vaporization: 69.48 kJ/mol; (21)Boiling Point: 355.1 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)CC(C(CC(=O)O)O)N
(2)InChI: InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
(3)InChIKey: DFVFTMTWCUHJBL-BQBZGAKWSA-N

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