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CAS 117550-36-4 Methyl (2-(Hydroxymethyl)Phenyl)Carbamate molecular structure lightbox
CAS RN: 117550-36-4

Methyl (2-(Hydroxymethyl)Phenyl)Carbamate

  • Product code: SSC-017406
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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: 1g
  • 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 117550-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117550-36-4 / methyl N-[2-(hydroxymethyl)phenyl]carbamate

Methyl (2-(hydroxymethyl)phenyl)carbamate | methyl N-[2-(hydroxymethyl)phenyl]carbamate | MFCD14680132

Standard CAS: 117550-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117550-36-4
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
COC(=O)NC1=CC=CC=C1CO
InChI
InChI=1S/C9H11NO3/c1-13-9(12)10-8-5-3-2-4-7(8)6-11/h2-5,11H,6H2,1H3,(H,10,12)
InChIKey
QNCPWLXCDKFGEK-UHFFFAOYSA-N
Synonyms
Methyl (2-(hydroxymethyl)phenyl)carbamate methyl N-[2-(hydroxymethyl)phenyl]carbamate MFCD14680132 Carbamic acid, [2-(hydroxymethyl)phenyl]-, methyl ester Methyl [2-(Hydroxymethyl)phenyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.39
TPSA
58.56

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1
Consensus LogP
1.18
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

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

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