Methyl (S)-4-(1-Hydroxyethyl)benzoate - CAS 102681-71-0
Catalog: |
BB000914 |
Product Name: |
Methyl (S)-4-(1-Hydroxyethyl)benzoate |
CAS: |
102681-71-0 |
Synonyms: |
4-[(1S)-1-hydroxyethyl]benzoic acid methyl ester; methyl 4-[(1S)-1-hydroxyethyl]benzoate |
IUPAC Name: | methyl 4-[(1S)-1-hydroxyethyl]benzoate |
Description: | Methyl (S)-4-(1-Hydroxyethyl)benzoate (CAS# 102681-71-0) is a useful research chemical. |
Molecular Weight: | 180.20 |
Molecular Formula: | C10H12O3 |
Canonical SMILES: | CC(C1=CC=C(C=C1)C(=O)OC)O |
InChI: | InChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3/t7-/m0/s1 |
InChI Key: | KAXLTAULVFFCNL-ZETCQYMHSA-N |
LogP: | 1.52650 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CA-2990739-A1 | Cgrp receptor antagonists | 20150812 |
CN-107922406-B | CGRP receptor antagonists | 20150812 |
TW-201718574-A | CGRP receptor antagonist | 20150812 |
US-2017044163-A1 | Cgrp receptor antagonists | 20150812 |
US-9637495-B2 | CGRP receptor antagonists | 20150812 |
Complexity: | 171 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.078644241 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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