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

Name
STATINE
EINECS
CAS No. 49642-07-1
Article Data34
CAS DataBase
Density 1.112 g/cm³
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
Appearance white powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 83.55000
LogP 0.89570

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

Product Name

STATINE

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

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