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CAS 1206675-01-5 2-(AMINOMETHYL)PHENOL ACETATE molecular structure lightbox
CAS RN: 1206675-01-5

2-(AMINOMETHYL)PHENOL ACETATE

  • Product code: SSC-021727
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1206675-01-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1206675-01-5 / acetic acid;2-(aminomethyl)phenol

2-(aminomethyl)phenyl acetate | [2-(aminomethyl)phenyl] acetate | Phenol, 2-(aminomethyl)-, acetate (ester) (9CI)

Standard CAS: 1206675-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1206675-01-5
Multi CAS
Yes
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
CC(=O)O.C1=CC=C(C(=C1)CN)O
InChI
InChI=1S/C7H9NO.C2H4O2/c8-5-6-3-1-2-4-7(6)9;1-2(3)4/h1-4,9H,5,8H2;1H3,(H,3,4)
InChIKey
IROPMSURBDPOOZ-UHFFFAOYSA-N
Synonyms
2-(aminomethyl)phenyl acetate [2-(aminomethyl)phenyl] acetate Phenol, 2-(aminomethyl)-, acetate (ester) (9CI) 2-(aminomethyl)phenylacetate SCHEMBL2910935

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.31
TPSA
83.55

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
0.94
Consensus LogP
0.9
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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