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CAS 118684-31-4 BOC-3-AMINOBENZYLALCOHOL molecular structure lightbox
CAS RN: 118684-31-4

BOC-3-AMINOBENZYLALCOHOL

  • Product code: SSC-018603
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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: ＞97%
  • 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 118684-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

118684-31-4 / tert-butyl N-[3-(hydroxymethyl)phenyl]carbamate

tert-Butyl (3-(hydroxymethyl)phenyl)carbamate | BOC-3-AMINOBENZYLALCOHOL | TERT-BUTYL N-[3-(HYDROXYMETHYL)PHENYL]CARBAMATE

Standard CAS: 118684-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118684-31-4
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)CO
InChI
InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h4-7,14H,8H2,1-3H3,(H,13,15)
InChIKey
OPMWQSDBBSURGY-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-(hydroxymethyl)phenyl)carbamate BOC-3-AMINOBENZYLALCOHOL TERT-BUTYL N-[3-(HYDROXYMETHYL)PHENYL]CARBAMATE 3-(Boc-amino)benzyl alcohol MFCD04974269

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.22
TPSA
58.56

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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